2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-5-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl]aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxy-1H-quinolin-2-one;[5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate;5-hydroxy-1H-quinolin-2-one

C139H160BF8N9O18S — CID 158368791

IUPAC2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-5-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl]aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxy-1H-quinolin-2-one;[5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate;5-hydroxy-1H-quinolin-2-one
SMILESCCN(CC)c1ccc(-c2ccc3c(OC(CF)COCc4ccccc4)cccc3n2)cc1.CCN(CC)c1ccc(-c2ccc3c(OC(CO)CF)cccc3n2)cc1.CCN(CC)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cc1cc(C(C)(C)C)nc(C(C)(C)C)c1.O=S(=O)(Oc1ccc2c(OC(CF)COCc3ccccc3)cccc2n1)C(F)(F)F.O=c1ccc2c(O)cccc2[nH]1.O=c1ccc2c(OC(CF)COCc3ccccc3)cccc2[nH]1.OC(CF)COCc1ccccc1
InChIInChI=1S/C29H31FN2O2.C22H25FN2O2.C20H17F4NO5S.C19H18FNO3.C16H26BNO2.C14H23N.C10H13FO2.C9H7NO2/c1-3-32(4-2)24-15-13-23(14-16-24)27-18-17-26-28(31-27)11-8-12-29(26)34-25(19-30)21-33-20-22-9-6-5-7-10-22;1-3-25(4-2)17-10-8-16(9-11-17)20-13-12-19-21(24-20)6-5-7-22(19)27-18(14-23)15-26;21-11-15(13-28-12-14-5-2-1-3-6-14)29-18-8-4-7-17-16(18)9-10-19(25-17)30-31(26,27)20(22,23)24;20-11-15(13-23-12-14-5-2-1-3-6-14)24-18-8-4-7-17-16(18)9-10-19(22)21-17;1-7-18(8-2)14-11-9-13(10-12-14)17-19-15(3,4)16(5,6)20-17;1-10-8-11(13(2,3)4)15-12(9-10)14(5,6)7;11-6-10(12)8-13-7-9-4-2-1-3-5-9;11-8-3-1-2-7-6(8)4-5-9(12)10-7/h5-18,25H,3-4,19-21H2,1-2H3;5-13,18,26H,3-4,14-15H2,1-2H3;1-10,15H,11-13H2;1-10,15H,11-13H2,(H,21,22);9-12H,7-8H2,1-6H3;8-9H,1-7H3;1-5,10,12H,6-8H2;1-5,11H,(H,10,12)
InChIKeyGUIVVHTULWVMTM-UHFFFAOYSA-N
MW2439.72 g/mol
LogP28.58
Rot. Bonds44

About 2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-5-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl]aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxy-1H-quinolin-2-one;[5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate;5-hydroxy-1H-quinolin-2-one

2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-5-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl]aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxy-1H-quinolin-2-one;[5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate;5-hydroxy-1H-quinolin-2-one (PubChem CID 158368791) has the molecular formula C139H160BF8N9O18S and a molecular weight of 2439.72 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-5-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl]aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxy-1H-quinolin-2-one;[5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate;5-hydroxy-1H-quinolin-2-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-5-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl]aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxy-1H-quinolin-2-one;[5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate;5-hydroxy-1H-quinolin-2-one
PubChem CID158368791
Molecular FormulaC139H160BF8N9O18S
Molecular Weight2439.72 g/mol
Exact Mass2438.16
IUPAC Name2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-5-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl]aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxy-1H-quinolin-2-one;[5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate;5-hydroxy-1H-quinolin-2-one
SMILESCCN(CC)c1ccc(-c2ccc3c(OC(CF)COCc4ccccc4)cccc3n2)cc1.CCN(CC)c1ccc(-c2ccc3c(OC(CO)CF)cccc3n2)cc1.CCN(CC)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cc1cc(C(C)(C)C)nc(C(C)(C)C)c1.O=S(=O)(Oc1ccc2c(OC(CF)COCc3ccccc3)cccc2n1)C(F)(F)F.O=c1ccc2c(O)cccc2[nH]1.O=c1ccc2c(OC(CF)COCc3ccccc3)cccc2[nH]1.OC(CF)COCc1ccccc1
InChIInChI=1S/C29H31FN2O2.C22H25FN2O2.C20H17F4NO5S.C19H18FNO3.C16H26BNO2.C14H23N.C10H13FO2.C9H7NO2/c1-3-32(4-2)24-15-13-23(14-16-24)27-18-17-26-28(31-27)11-8-12-29(26)34-25(19-30)21-33-20-22-9-6-5-7-10-22;1-3-25(4-2)17-10-8-16(9-11-17)20-13-12-19-21(24-20)6-5-7-22(19)27-18(14-23)15-26;21-11-15(13-28-12-14-5-2-1-3-6-14)29-18-8-4-7-17-16(18)9-10-19(25-17)30-31(26,27)20(22,23)24;20-11-15(13-23-12-14-5-2-1-3-6-14)24-18-8-4-7-17-16(18)9-10-19(22)21-17;1-7-18(8-2)14-11-9-13(10-12-14)17-19-15(3,4)16(5,6)20-17;1-10-8-11(13(2,3)4)15-12(9-10)14(5,6)7;11-6-10(12)8-13-7-9-4-2-1-3-5-9;11-8-3-1-2-7-6(8)4-5-9(12)10-7/h5-18,25H,3-4,19-21H2,1-2H3;5-13,18,26H,3-4,14-15H2,1-2H3;1-10,15H,11-13H2;1-10,15H,11-13H2,(H,21,22);9-12H,7-8H2,1-6H3;8-9H,1-7H3;1-5,10,12H,6-8H2;1-5,11H,(H,10,12)
InChIKeyGUIVVHTULWVMTM-UHFFFAOYSA-N
XLogP28.58
TPSA323.36 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds44
Heavy Atoms176
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002439.72
LogP ≤ 528.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-5-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl]aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxy-1H-quinolin-2-one;[5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate;5-hydroxy-1H-quinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-5-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl]aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxy-1H-quinolin-2-one;[5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate;5-hydroxy-1H-quinolin-2-one?
The IUPAC name of 2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-5-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl]aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxy-1H-quinolin-2-one;[5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate;5-hydroxy-1H-quinolin-2-one (CID 158368791) is 2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-5-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl]aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxy-1H-quinolin-2-one;[5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate;5-hydroxy-1H-quinolin-2-one.
What is the SMILES notation for 2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-5-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl]aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxy-1H-quinolin-2-one;[5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate;5-hydroxy-1H-quinolin-2-one?
The canonical SMILES for 2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-5-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl]aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxy-1H-quinolin-2-one;[5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate;5-hydroxy-1H-quinolin-2-one is CCN(CC)c1ccc(-c2ccc3c(OC(CF)COCc4ccccc4)cccc3n2)cc1.CCN(CC)c1ccc(-c2ccc3c(OC(CO)CF)cccc3n2)cc1.CCN(CC)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cc1cc(C(C)(C)C)nc(C(C)(C)C)c1.O=S(=O)(Oc1ccc2c(OC(CF)COCc3ccccc3)cccc2n1)C(F)(F)F.O=c1ccc2c(O)cccc2[nH]1.O=c1ccc2c(OC(CF)COCc3ccccc3)cccc2[nH]1.OC(CF)COCc1ccccc1.
What is the InChIKey of 2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-5-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl]aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxy-1H-quinolin-2-one;[5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate;5-hydroxy-1H-quinolin-2-one?
The InChIKey is GUIVVHTULWVMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O2.C22H25FN2O2.C20H17F4NO5S.C19H18FNO3.C16H26BNO2.C14H23N.C10H13FO2.C9H7NO2/c1-3-32(4-2)24-15-13-23(14-16-24)27-18-17-26-28(31-27)11-8-12-29(26)34-25(19-30)21-33-20-22-9-6-5-7-10-22;1-3-25(4-2)17-10-8-16(9-11-17)20-13-12-19-21(24-20)6-5-7-22(19)27-18(14-23)15-26;21-11-15(13-28-12-14-5-2-1-3-6-14)29-18-8-4-7-17-16(18)9-10-19(25-17)30-31(26,27)20(22,23)24;20-11-15(13-23-12-14-5-2-1-3-6-14)24-18-8-4-7-17-16(18)9-10-19(22)21-17;1-7-18(8-2)14-11-9-13(10-12-14)17-19-15(3,4)16(5,6)20-17;1-10-8-11(13(2,3)4)15-12(9-10)14(5,6)7;11-6-10(12)8-13-7-9-4-2-1-3-5-9;11-8-3-1-2-7-6(8)4-5-9(12)10-7/h5-18,25H,3-4,19-21H2,1-2H3;5-13,18,26H,3-4,14-15H2,1-2H3;1-10,15H,11-13H2;1-10,15H,11-13H2,(H,21,22);9-12H,7-8H2,1-6H3;8-9H,1-7H3;1-5,10,12H,6-8H2;1-5,11H,(H,10,12).
What are the key properties of 2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-5-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl]aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxy-1H-quinolin-2-one;[5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate;5-hydroxy-1H-quinolin-2-one?
2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-5-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl]aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxy-1H-quinolin-2-one;[5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate;5-hydroxy-1H-quinolin-2-one has a molecular weight of 2439.72 g/mol, XLogP of 28.58, 44 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-5-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl]aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxy-1H-quinolin-2-one;[5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate;5-hydroxy-1H-quinolin-2-one is sourced from PubChem (CID 158368791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).