dodecasodium;[8-(cyclobutylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[3-(2,4-dimethoxyphenyl)-8-ethoxy-5-fluoro-4-oxoquinolin-1-yl]methyl phosphate;[8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[3-(4-ethoxyphenyl)-5-fluoro-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate;[5-fluoro-3-(2-fluoro-4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate

C123H115F7N6Na12O43P6 — CID 160810117

IUPACdodecasodium;[8-(cyclobutylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[3-(2,4-dimethoxyphenyl)-8-ethoxy-5-fluoro-4-oxoquinolin-1-yl]methyl phosphate;[8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[3-(4-ethoxyphenyl)-5-fluoro-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate;[5-fluoro-3-(2-fluoro-4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate
SMILESCCCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3F)cn(COP(=O)([O-])[O-])c12.CCCOc1ccc(F)c2c(=O)c(-c3ccc(OCC)cc3)cn(COP(=O)([O-])[O-])c12.CCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3)cn(COP(=O)([O-])[O-])c12.CCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3OC)cn(COP(=O)([O-])[O-])c12.COc1ccc(-c2cn(COP(=O)([O-])[O-])c3c(OCC4CC4)ccc(F)c3c2=O)cc1.COc1ccc(-c2cn(COP(=O)([O-])[O-])c3c(OCC4CCC4)ccc(F)c3c2=O)cc1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C22H23FNO7P.C21H21FNO7P.C21H23FNO7P.C20H20F2NO7P.C20H21FNO8P.C19H19FNO7P.12Na/c1-29-16-7-5-15(6-8-16)17-11-24(13-31-32(26,27)28)21-19(30-12-14-3-2-4-14)10-9-18(23)20(21)22(17)25;1-28-15-6-4-14(5-7-15)16-10-23(12-30-31(25,26)27)20-18(29-11-13-2-3-13)9-8-17(22)19(20)21(16)24;1-3-11-29-18-10-9-17(22)19-20(18)23(13-30-31(25,26)27)12-16(21(19)24)14-5-7-15(8-6-14)28-4-2;1-3-8-29-17-7-6-15(21)18-19(17)23(11-30-31(25,26)27)10-14(20(18)24)13-5-4-12(28-2)9-16(13)22;1-4-29-16-8-7-15(21)18-19(16)22(11-30-31(24,25)26)10-14(20(18)23)13-6-5-12(27-2)9-17(13)28-3;1-3-27-16-9-8-15(20)17-18(16)21(11-28-29(23,24)25)10-14(19(17)22)12-4-6-13(26-2)7-5-12;;;;;;;;;;;;/h5-11,14H,2-4,12-13H2,1H3,(H2,26,27,28);4-10,13H,2-3,11-12H2,1H3,(H2,25,26,27);5-10,12H,3-4,11,13H2,1-2H3,(H2,25,26,27);4-7,9-10H,3,8,11H2,1-2H3,(H2,25,26,27);5-10H,4,11H2,1-3H3,(H2,24,25,26);4-10H,3,11H2,1-2H3,(H2,23,24,25);;;;;;;;;;;;/q;;;;;;12*+1/p-12
InChIKeyZBBWEJGVGRPDHE-UHFFFAOYSA-B
MW2959.98 g/mol
LogP-21.36
Rot. Bonds48

About dodecasodium;[8-(cyclobutylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[3-(2,4-dimethoxyphenyl)-8-ethoxy-5-fluoro-4-oxoquinolin-1-yl]methyl phosphate;[8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[3-(4-ethoxyphenyl)-5-fluoro-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate;[5-fluoro-3-(2-fluoro-4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate

dodecasodium;[8-(cyclobutylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[3-(2,4-dimethoxyphenyl)-8-ethoxy-5-fluoro-4-oxoquinolin-1-yl]methyl phosphate;[8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[3-(4-ethoxyphenyl)-5-fluoro-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate;[5-fluoro-3-(2-fluoro-4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate (PubChem CID 160810117) has the molecular formula C123H115F7N6Na12O43P6 and a molecular weight of 2959.98 g/mol. Its IUPAC name is dodecasodium;[8-(cyclobutylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[3-(2,4-dimethoxyphenyl)-8-ethoxy-5-fluoro-4-oxoquinolin-1-yl]methyl phosphate;[8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[3-(4-ethoxyphenyl)-5-fluoro-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate;[5-fluoro-3-(2-fluoro-4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate.

Molecular Properties

Compound Namedodecasodium;[8-(cyclobutylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[3-(2,4-dimethoxyphenyl)-8-ethoxy-5-fluoro-4-oxoquinolin-1-yl]methyl phosphate;[8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[3-(4-ethoxyphenyl)-5-fluoro-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate;[5-fluoro-3-(2-fluoro-4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate
PubChem CID160810117
Molecular FormulaC123H115F7N6Na12O43P6
Molecular Weight2959.98 g/mol
Exact Mass2958.41
IUPAC Namedodecasodium;[8-(cyclobutylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[3-(2,4-dimethoxyphenyl)-8-ethoxy-5-fluoro-4-oxoquinolin-1-yl]methyl phosphate;[8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[3-(4-ethoxyphenyl)-5-fluoro-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate;[5-fluoro-3-(2-fluoro-4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate
SMILESCCCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3F)cn(COP(=O)([O-])[O-])c12.CCCOc1ccc(F)c2c(=O)c(-c3ccc(OCC)cc3)cn(COP(=O)([O-])[O-])c12.CCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3)cn(COP(=O)([O-])[O-])c12.CCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3OC)cn(COP(=O)([O-])[O-])c12.COc1ccc(-c2cn(COP(=O)([O-])[O-])c3c(OCC4CC4)ccc(F)c3c2=O)cc1.COc1ccc(-c2cn(COP(=O)([O-])[O-])c3c(OCC4CCC4)ccc(F)c3c2=O)cc1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C22H23FNO7P.C21H21FNO7P.C21H23FNO7P.C20H20F2NO7P.C20H21FNO8P.C19H19FNO7P.12Na/c1-29-16-7-5-15(6-8-16)17-11-24(13-31-32(26,27)28)21-19(30-12-14-3-2-4-14)10-9-18(23)20(21)22(17)25;1-28-15-6-4-14(5-7-15)16-10-23(12-30-31(25,26)27)20-18(29-11-13-2-3-13)9-8-17(22)19(20)21(16)24;1-3-11-29-18-10-9-17(22)19-20(18)23(13-30-31(25,26)27)12-16(21(19)24)14-5-7-15(8-6-14)28-4-2;1-3-8-29-17-7-6-15(21)18-19(17)23(11-30-31(25,26)27)10-14(20(18)24)13-5-4-12(28-2)9-16(13)22;1-4-29-16-8-7-15(21)18-19(16)22(11-30-31(24,25)26)10-14(20(18)23)13-6-5-12(27-2)9-17(13)28-3;1-3-27-16-9-8-15(20)17-18(16)21(11-28-29(23,24)25)10-14(19(17)22)12-4-6-13(26-2)7-5-12;;;;;;;;;;;;/h5-11,14H,2-4,12-13H2,1H3,(H2,26,27,28);4-10,13H,2-3,11-12H2,1H3,(H2,25,26,27);5-10,12H,3-4,11,13H2,1-2H3,(H2,25,26,27);4-7,9-10H,3,8,11H2,1-2H3,(H2,25,26,27);5-10H,4,11H2,1-3H3,(H2,24,25,26);4-10H,3,11H2,1-2H3,(H2,23,24,25);;;;;;;;;;;;/q;;;;;;12*+1/p-12
InChIKeyZBBWEJGVGRPDHE-UHFFFAOYSA-B
XLogP-21.36
TPSA686.51 Ų
H-Bond Donors
H-Bond Acceptors49
Rotatable Bonds48
Heavy Atoms197
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002959.98
LogP ≤ 5-21.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze dodecasodium;[8-(cyclobutylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[3-(2,4-dimethoxyphenyl)-8-ethoxy-5-fluoro-4-oxoquinolin-1-yl]methyl phosphate;[8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[3-(4-ethoxyphenyl)-5-fluoro-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate;[5-fluoro-3-(2-fluoro-4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dodecasodium;[8-(cyclobutylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[3-(2,4-dimethoxyphenyl)-8-ethoxy-5-fluoro-4-oxoquinolin-1-yl]methyl phosphate;[8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[3-(4-ethoxyphenyl)-5-fluoro-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate;[5-fluoro-3-(2-fluoro-4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate?
The IUPAC name of dodecasodium;[8-(cyclobutylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[3-(2,4-dimethoxyphenyl)-8-ethoxy-5-fluoro-4-oxoquinolin-1-yl]methyl phosphate;[8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[3-(4-ethoxyphenyl)-5-fluoro-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate;[5-fluoro-3-(2-fluoro-4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate (CID 160810117) is dodecasodium;[8-(cyclobutylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[3-(2,4-dimethoxyphenyl)-8-ethoxy-5-fluoro-4-oxoquinolin-1-yl]methyl phosphate;[8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[3-(4-ethoxyphenyl)-5-fluoro-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate;[5-fluoro-3-(2-fluoro-4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate.
What is the SMILES notation for dodecasodium;[8-(cyclobutylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[3-(2,4-dimethoxyphenyl)-8-ethoxy-5-fluoro-4-oxoquinolin-1-yl]methyl phosphate;[8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[3-(4-ethoxyphenyl)-5-fluoro-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate;[5-fluoro-3-(2-fluoro-4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate?
The canonical SMILES for dodecasodium;[8-(cyclobutylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[3-(2,4-dimethoxyphenyl)-8-ethoxy-5-fluoro-4-oxoquinolin-1-yl]methyl phosphate;[8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[3-(4-ethoxyphenyl)-5-fluoro-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate;[5-fluoro-3-(2-fluoro-4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate is CCCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3F)cn(COP(=O)([O-])[O-])c12.CCCOc1ccc(F)c2c(=O)c(-c3ccc(OCC)cc3)cn(COP(=O)([O-])[O-])c12.CCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3)cn(COP(=O)([O-])[O-])c12.CCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3OC)cn(COP(=O)([O-])[O-])c12.COc1ccc(-c2cn(COP(=O)([O-])[O-])c3c(OCC4CC4)ccc(F)c3c2=O)cc1.COc1ccc(-c2cn(COP(=O)([O-])[O-])c3c(OCC4CCC4)ccc(F)c3c2=O)cc1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of dodecasodium;[8-(cyclobutylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[3-(2,4-dimethoxyphenyl)-8-ethoxy-5-fluoro-4-oxoquinolin-1-yl]methyl phosphate;[8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[3-(4-ethoxyphenyl)-5-fluoro-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate;[5-fluoro-3-(2-fluoro-4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate?
The InChIKey is ZBBWEJGVGRPDHE-UHFFFAOYSA-B. The full InChI is InChI=1S/C22H23FNO7P.C21H21FNO7P.C21H23FNO7P.C20H20F2NO7P.C20H21FNO8P.C19H19FNO7P.12Na/c1-29-16-7-5-15(6-8-16)17-11-24(13-31-32(26,27)28)21-19(30-12-14-3-2-4-14)10-9-18(23)20(21)22(17)25;1-28-15-6-4-14(5-7-15)16-10-23(12-30-31(25,26)27)20-18(29-11-13-2-3-13)9-8-17(22)19(20)21(16)24;1-3-11-29-18-10-9-17(22)19-20(18)23(13-30-31(25,26)27)12-16(21(19)24)14-5-7-15(8-6-14)28-4-2;1-3-8-29-17-7-6-15(21)18-19(17)23(11-30-31(25,26)27)10-14(20(18)24)13-5-4-12(28-2)9-16(13)22;1-4-29-16-8-7-15(21)18-19(16)22(11-30-31(24,25)26)10-14(20(18)23)13-6-5-12(27-2)9-17(13)28-3;1-3-27-16-9-8-15(20)17-18(16)21(11-28-29(23,24)25)10-14(19(17)22)12-4-6-13(26-2)7-5-12;;;;;;;;;;;;/h5-11,14H,2-4,12-13H2,1H3,(H2,26,27,28);4-10,13H,2-3,11-12H2,1H3,(H2,25,26,27);5-10,12H,3-4,11,13H2,1-2H3,(H2,25,26,27);4-7,9-10H,3,8,11H2,1-2H3,(H2,25,26,27);5-10H,4,11H2,1-3H3,(H2,24,25,26);4-10H,3,11H2,1-2H3,(H2,23,24,25);;;;;;;;;;;;/q;;;;;;12*+1/p-12.
What are the key properties of dodecasodium;[8-(cyclobutylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[3-(2,4-dimethoxyphenyl)-8-ethoxy-5-fluoro-4-oxoquinolin-1-yl]methyl phosphate;[8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[3-(4-ethoxyphenyl)-5-fluoro-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate;[5-fluoro-3-(2-fluoro-4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate?
dodecasodium;[8-(cyclobutylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[3-(2,4-dimethoxyphenyl)-8-ethoxy-5-fluoro-4-oxoquinolin-1-yl]methyl phosphate;[8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[3-(4-ethoxyphenyl)-5-fluoro-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate;[5-fluoro-3-(2-fluoro-4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate has a molecular weight of 2959.98 g/mol, XLogP of -21.36, 48 rotatable bonds, 0 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for dodecasodium;[8-(cyclobutylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[3-(2,4-dimethoxyphenyl)-8-ethoxy-5-fluoro-4-oxoquinolin-1-yl]methyl phosphate;[8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;[3-(4-ethoxyphenyl)-5-fluoro-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate;[5-fluoro-3-(2-fluoro-4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate is sourced from PubChem (CID 160810117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).