[6-[bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3-(5-methoxypentylcarbamoyl)-2-oxochromen-7-yl] 2,2-dimethylpropanoate;[6-bromo-3-(5-methoxypentylcarbamoyl)-2-oxochromen-7-yl] 2,2-dimethylpropanoate;oxo-bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium

C66H88BrF12N6O22P2+ — CID 91396574

IUPAC[6-[bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3-(5-methoxypentylcarbamoyl)-2-oxochromen-7-yl] 2,2-dimethylpropanoate;[6-bromo-3-(5-methoxypentylcarbamoyl)-2-oxochromen-7-yl] 2,2-dimethylpropanoate;oxo-bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium
SMILESCOCCCCCNC(=O)c1cc2cc(Br)c(OC(=O)C(C)(C)C)cc2oc1=O.COCCCCCNC(=O)c1cc2cc(P(=O)(OCCCCNC(=O)C(F)(F)F)OCCCCNC(=O)C(F)(F)F)c(OC(=O)C(C)(C)C)cc2oc1=O.O=C(NCCCCO[P+](=O)OCCCCNC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C33H44F6N3O11P.C21H26BrNO6.C12H17F6N2O5P/c1-31(2,3)30(47)53-24-20-23-21(18-22(27(44)52-23)26(43)40-12-6-5-9-15-49-4)19-25(24)54(48,50-16-10-7-13-41-28(45)32(34,35)36)51-17-11-8-14-42-29(46)33(37,38)39;1-21(2,3)20(26)29-17-12-16-13(11-15(17)22)10-14(19(25)28-16)18(24)23-8-6-5-7-9-27-4;13-11(14,15)9(21)19-5-1-3-7-24-26(23)25-8-4-2-6-20-10(22)12(16,17)18/h18-20H,5-17H2,1-4H3,(H,40,43)(H,41,45)(H,42,46);10-12H,5-9H2,1-4H3,(H,23,24);1-8H2,(H-,19,20,21,22)/p+1
InChIKeyRTOPJRGFIVRTGN-UHFFFAOYSA-O
MW1687.28 g/mol
LogP11.71
Rot. Bonds41

About [6-[bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3-(5-methoxypentylcarbamoyl)-2-oxochromen-7-yl] 2,2-dimethylpropanoate;[6-bromo-3-(5-methoxypentylcarbamoyl)-2-oxochromen-7-yl] 2,2-dimethylpropanoate;oxo-bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium

[6-[bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3-(5-methoxypentylcarbamoyl)-2-oxochromen-7-yl] 2,2-dimethylpropanoate;[6-bromo-3-(5-methoxypentylcarbamoyl)-2-oxochromen-7-yl] 2,2-dimethylpropanoate;oxo-bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium (PubChem CID 91396574) has the molecular formula C66H88BrF12N6O22P2+ and a molecular weight of 1687.28 g/mol. Its IUPAC name is [6-[bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3-(5-methoxypentylcarbamoyl)-2-oxochromen-7-yl] 2,2-dimethylpropanoate;[6-bromo-3-(5-methoxypentylcarbamoyl)-2-oxochromen-7-yl] 2,2-dimethylpropanoate;oxo-bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium.

Molecular Properties

Compound Name[6-[bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3-(5-methoxypentylcarbamoyl)-2-oxochromen-7-yl] 2,2-dimethylpropanoate;[6-bromo-3-(5-methoxypentylcarbamoyl)-2-oxochromen-7-yl] 2,2-dimethylpropanoate;oxo-bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium
PubChem CID91396574
Molecular FormulaC66H88BrF12N6O22P2+
Molecular Weight1687.28 g/mol
Exact Mass1685.44
IUPAC Name[6-[bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3-(5-methoxypentylcarbamoyl)-2-oxochromen-7-yl] 2,2-dimethylpropanoate;[6-bromo-3-(5-methoxypentylcarbamoyl)-2-oxochromen-7-yl] 2,2-dimethylpropanoate;oxo-bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium
SMILESCOCCCCCNC(=O)c1cc2cc(Br)c(OC(=O)C(C)(C)C)cc2oc1=O.COCCCCCNC(=O)c1cc2cc(P(=O)(OCCCCNC(=O)C(F)(F)F)OCCCCNC(=O)C(F)(F)F)c(OC(=O)C(C)(C)C)cc2oc1=O.O=C(NCCCCO[P+](=O)OCCCCNC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C33H44F6N3O11P.C21H26BrNO6.C12H17F6N2O5P/c1-31(2,3)30(47)53-24-20-23-21(18-22(27(44)52-23)26(43)40-12-6-5-9-15-49-4)19-25(24)54(48,50-16-10-7-13-41-28(45)32(34,35)36)51-17-11-8-14-42-29(46)33(37,38)39;1-21(2,3)20(26)29-17-12-16-13(11-15(17)22)10-14(19(25)28-16)18(24)23-8-6-5-7-9-27-4;13-11(14,15)9(21)19-5-1-3-7-24-26(23)25-8-4-2-6-20-10(22)12(16,17)18/h18-20H,5-17H2,1-4H3,(H,40,43)(H,41,45)(H,42,46);10-12H,5-9H2,1-4H3,(H,23,24);1-8H2,(H-,19,20,21,22)/p+1
InChIKeyRTOPJRGFIVRTGN-UHFFFAOYSA-O
XLogP11.71
TPSA377.14 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds41
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001687.28
LogP ≤ 511.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze [6-[bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3-(5-methoxypentylcarbamoyl)-2-oxochromen-7-yl] 2,2-dimethylpropanoate;[6-bromo-3-(5-methoxypentylcarbamoyl)-2-oxochromen-7-yl] 2,2-dimethylpropanoate;oxo-bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium with MolForge

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Related Compounds

[6-[bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate;[6-[bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3-(5-hydroxypentylcarbamoyl)-2-oxochromen-7-yl] 2,2-dimethylpropanoate;[6-[bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3-(5-methoxypentylcarbamoyl)-2-oxochromen-7-yl] 2,2-dimethylpropanoate;6-bromo-7-(2,2-dimethylpropanoyloxy)-2-oxochromene-3-carboxylic acid;[6-bromo-3-(5-methoxypentylcarbamoyl)-2-oxochromen-7-yl] 2,2-dimethylpropanoate;5-methoxypentan-1-amine;oxo-bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium
CID 159881633
[3-(5-hydroxypentylcarbamoyl)-6-[4-(methylamino)butoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate
CID 88570517
[3-(3-methoxypropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate
CID 19187026
oxo-bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium
CID 11668829
6-methoxy-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide
CID 2148152
methyl 6-[(6-bromo-2-oxochromene-3-carbonyl)amino]hexanoate
CID 3803342
2-oxo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]chromene-3-carboxamide
CID 56742375
4-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]butyl dihydrogen phosphate
CID 25193373
[3-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-2-oxochromen-7-yl] 2,2-dimethylpropanoate
CID 102464746
3-[(2-oxochromene-3-carbonyl)amino]propyl 2-(2,4-dibromophenoxy)acetate
CID 19179701
[6'-(2,2-dimethylpropanoyloxy)-6-[6-hydroxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
CID 59205880
6,8-dichloro-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide
CID 18524696

Frequently Asked Questions

What is the IUPAC name of [6-[bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3-(5-methoxypentylcarbamoyl)-2-oxochromen-7-yl] 2,2-dimethylpropanoate;[6-bromo-3-(5-methoxypentylcarbamoyl)-2-oxochromen-7-yl] 2,2-dimethylpropanoate;oxo-bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium?
The IUPAC name of [6-[bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3-(5-methoxypentylcarbamoyl)-2-oxochromen-7-yl] 2,2-dimethylpropanoate;[6-bromo-3-(5-methoxypentylcarbamoyl)-2-oxochromen-7-yl] 2,2-dimethylpropanoate;oxo-bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium (CID 91396574) is [6-[bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3-(5-methoxypentylcarbamoyl)-2-oxochromen-7-yl] 2,2-dimethylpropanoate;[6-bromo-3-(5-methoxypentylcarbamoyl)-2-oxochromen-7-yl] 2,2-dimethylpropanoate;oxo-bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium.
What is the SMILES notation for [6-[bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3-(5-methoxypentylcarbamoyl)-2-oxochromen-7-yl] 2,2-dimethylpropanoate;[6-bromo-3-(5-methoxypentylcarbamoyl)-2-oxochromen-7-yl] 2,2-dimethylpropanoate;oxo-bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium?
The canonical SMILES for [6-[bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3-(5-methoxypentylcarbamoyl)-2-oxochromen-7-yl] 2,2-dimethylpropanoate;[6-bromo-3-(5-methoxypentylcarbamoyl)-2-oxochromen-7-yl] 2,2-dimethylpropanoate;oxo-bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium is COCCCCCNC(=O)c1cc2cc(Br)c(OC(=O)C(C)(C)C)cc2oc1=O.COCCCCCNC(=O)c1cc2cc(P(=O)(OCCCCNC(=O)C(F)(F)F)OCCCCNC(=O)C(F)(F)F)c(OC(=O)C(C)(C)C)cc2oc1=O.O=C(NCCCCO[P+](=O)OCCCCNC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [6-[bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3-(5-methoxypentylcarbamoyl)-2-oxochromen-7-yl] 2,2-dimethylpropanoate;[6-bromo-3-(5-methoxypentylcarbamoyl)-2-oxochromen-7-yl] 2,2-dimethylpropanoate;oxo-bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium?
The InChIKey is RTOPJRGFIVRTGN-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H44F6N3O11P.C21H26BrNO6.C12H17F6N2O5P/c1-31(2,3)30(47)53-24-20-23-21(18-22(27(44)52-23)26(43)40-12-6-5-9-15-49-4)19-25(24)54(48,50-16-10-7-13-41-28(45)32(34,35)36)51-17-11-8-14-42-29(46)33(37,38)39;1-21(2,3)20(26)29-17-12-16-13(11-15(17)22)10-14(19(25)28-16)18(24)23-8-6-5-7-9-27-4;13-11(14,15)9(21)19-5-1-3-7-24-26(23)25-8-4-2-6-20-10(22)12(16,17)18/h18-20H,5-17H2,1-4H3,(H,40,43)(H,41,45)(H,42,46);10-12H,5-9H2,1-4H3,(H,23,24);1-8H2,(H-,19,20,21,22)/p+1.
What are the key properties of [6-[bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3-(5-methoxypentylcarbamoyl)-2-oxochromen-7-yl] 2,2-dimethylpropanoate;[6-bromo-3-(5-methoxypentylcarbamoyl)-2-oxochromen-7-yl] 2,2-dimethylpropanoate;oxo-bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium?
[6-[bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3-(5-methoxypentylcarbamoyl)-2-oxochromen-7-yl] 2,2-dimethylpropanoate;[6-bromo-3-(5-methoxypentylcarbamoyl)-2-oxochromen-7-yl] 2,2-dimethylpropanoate;oxo-bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium has a molecular weight of 1687.28 g/mol, XLogP of 11.71, 41 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3-(5-methoxypentylcarbamoyl)-2-oxochromen-7-yl] 2,2-dimethylpropanoate;[6-bromo-3-(5-methoxypentylcarbamoyl)-2-oxochromen-7-yl] 2,2-dimethylpropanoate;oxo-bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium is sourced from PubChem (CID 91396574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).