4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoic acid;4-(2-acetyl-5-chlorophenyl)-5-methoxy-1H-pyridin-2-one;(2R)-2-bromo-3-phenylpropanoic acid;methyl 4-aminobenzoate

C85H76BrCl3N4O18 — CID 161005762

IUPAC4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoic acid;4-(2-acetyl-5-chlorophenyl)-5-methoxy-1H-pyridin-2-one;(2R)-2-bromo-3-phenylpropanoic acid;methyl 4-aminobenzoate
SMILESCOC(=O)c1ccc(N)cc1.COc1c[nH]c(=O)cc1-c1cc(Cl)ccc1C(C)=O.COc1cn(C(Cc2ccccc2)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.COc1cn(C(Cc2ccccc2)C(=O)O)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.O=C(O)[C@H](Br)Cc1ccccc1
InChIInChI=1S/C31H26ClNO6.C23H20ClNO5.C14H12ClNO3.C9H9BrO2.C8H9NO2/c1-19(34)24-13-12-23(32)16-25(24)26-17-30(36)33(18-29(26)39-2)27(14-20-6-4-3-5-7-20)28(35)15-21-8-10-22(11-9-21)31(37)38;1-14(26)17-9-8-16(24)11-18(17)19-12-22(27)25(13-21(19)30-2)20(23(28)29)10-15-6-4-3-5-7-15;1-8(17)10-4-3-9(15)5-11(10)12-6-14(18)16-7-13(12)19-2;10-8(9(11)12)6-7-4-2-1-3-5-7;1-11-8(10)6-2-4-7(9)5-3-6/h3-13,16-18,27H,14-15H2,1-2H3,(H,37,38);3-9,11-13,20H,10H2,1-2H3,(H,28,29);3-7H,1-2H3,(H,16,18);1-5,8H,6H2,(H,11,12);2-5H,9H2,1H3/t;;;8-;/m...1./s1
InChIKeyTWMCFTLHOMHPGR-VTRGHVSXSA-N
MW1627.82 g/mol
LogP15.96
Rot. Bonds24

About 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoic acid;4-(2-acetyl-5-chlorophenyl)-5-methoxy-1H-pyridin-2-one;(2R)-2-bromo-3-phenylpropanoic acid;methyl 4-aminobenzoate

4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoic acid;4-(2-acetyl-5-chlorophenyl)-5-methoxy-1H-pyridin-2-one;(2R)-2-bromo-3-phenylpropanoic acid;methyl 4-aminobenzoate (PubChem CID 161005762) has the molecular formula C85H76BrCl3N4O18 and a molecular weight of 1627.82 g/mol. Its IUPAC name is 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoic acid;4-(2-acetyl-5-chlorophenyl)-5-methoxy-1H-pyridin-2-one;(2R)-2-bromo-3-phenylpropanoic acid;methyl 4-aminobenzoate.

Molecular Properties

Compound Name4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoic acid;4-(2-acetyl-5-chlorophenyl)-5-methoxy-1H-pyridin-2-one;(2R)-2-bromo-3-phenylpropanoic acid;methyl 4-aminobenzoate
PubChem CID161005762
Molecular FormulaC85H76BrCl3N4O18
Molecular Weight1627.82 g/mol
Exact Mass1624.34
IUPAC Name4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoic acid;4-(2-acetyl-5-chlorophenyl)-5-methoxy-1H-pyridin-2-one;(2R)-2-bromo-3-phenylpropanoic acid;methyl 4-aminobenzoate
SMILESCOC(=O)c1ccc(N)cc1.COc1c[nH]c(=O)cc1-c1cc(Cl)ccc1C(C)=O.COc1cn(C(Cc2ccccc2)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.COc1cn(C(Cc2ccccc2)C(=O)O)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.O=C(O)[C@H](Br)Cc1ccccc1
InChIInChI=1S/C31H26ClNO6.C23H20ClNO5.C14H12ClNO3.C9H9BrO2.C8H9NO2/c1-19(34)24-13-12-23(32)16-25(24)26-17-30(36)33(18-29(26)39-2)27(14-20-6-4-3-5-7-20)28(35)15-21-8-10-22(11-9-21)31(37)38;1-14(26)17-9-8-16(24)11-18(17)19-12-22(27)25(13-21(19)30-2)20(23(28)29)10-15-6-4-3-5-7-15;1-8(17)10-4-3-9(15)5-11(10)12-6-14(18)16-7-13(12)19-2;10-8(9(11)12)6-7-4-2-1-3-5-7;1-11-8(10)6-2-4-7(9)5-3-6/h3-13,16-18,27H,14-15H2,1-2H3,(H,37,38);3-9,11-13,20H,10H2,1-2H3,(H,28,29);3-7H,1-2H3,(H,16,18);1-5,8H,6H2,(H,11,12);2-5H,9H2,1H3/t;;;8-;/m...1./s1
InChIKeyTWMCFTLHOMHPGR-VTRGHVSXSA-N
XLogP15.96
TPSA337.05 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001627.82
LogP ≤ 515.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoic acid;4-(2-acetyl-5-chlorophenyl)-5-methoxy-1H-pyridin-2-one;(2R)-2-bromo-3-phenylpropanoic acid;methyl 4-aminobenzoate with MolForge

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Launch Full Analysis

Related Compounds

4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-methylphenyl)-2-oxobutyl]benzoic acid;4-aminobenzoic acid
CID 158570272
4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-isocyanophenyl)-2-oxobutyl]benzoic acid
CID 152888685
4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2-methylphenyl)-2-oxobutyl]benzoic acid
CID 147272548
4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(4-methylsulfonylphenyl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one
CID 158458924
4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;4-aminobenzoic acid
CID 159845107
4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(5-fluoro-2-methylphenyl)-2-oxobutyl]benzoic acid
CID 153227089
methyl 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-hydroxycyclohexyl)-2-oxobutyl]benzoate
CID 157456660
methyl 4-[3-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoate
CID 152899516
4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dideuterio-2-oxo-4-(2,3,4,5,6-pentadeuteriophenyl)butyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propanoic acid;4-aminobenzoic acid;ethyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propanoate
CID 162165859
4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylcyclopropyl)-2-oxobutyl]benzoic acid
CID 153073849
4-[(3R)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoic acid;4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoic acid
CID 157261062
4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dideuterio-2-oxo-4-(2,3,4,5,6-pentadeuteriophenyl)butyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propanoic acid;4-aminobenzoic acid;1-[bromo(dideuterio)methyl]-2,3,4,5,6-pentadeuteriobenzene;ethyl 2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3,3-dideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propanoate
CID 160544457

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoic acid;4-(2-acetyl-5-chlorophenyl)-5-methoxy-1H-pyridin-2-one;(2R)-2-bromo-3-phenylpropanoic acid;methyl 4-aminobenzoate?
The IUPAC name of 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoic acid;4-(2-acetyl-5-chlorophenyl)-5-methoxy-1H-pyridin-2-one;(2R)-2-bromo-3-phenylpropanoic acid;methyl 4-aminobenzoate (CID 161005762) is 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoic acid;4-(2-acetyl-5-chlorophenyl)-5-methoxy-1H-pyridin-2-one;(2R)-2-bromo-3-phenylpropanoic acid;methyl 4-aminobenzoate.
What is the SMILES notation for 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoic acid;4-(2-acetyl-5-chlorophenyl)-5-methoxy-1H-pyridin-2-one;(2R)-2-bromo-3-phenylpropanoic acid;methyl 4-aminobenzoate?
The canonical SMILES for 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoic acid;4-(2-acetyl-5-chlorophenyl)-5-methoxy-1H-pyridin-2-one;(2R)-2-bromo-3-phenylpropanoic acid;methyl 4-aminobenzoate is COC(=O)c1ccc(N)cc1.COc1c[nH]c(=O)cc1-c1cc(Cl)ccc1C(C)=O.COc1cn(C(Cc2ccccc2)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.COc1cn(C(Cc2ccccc2)C(=O)O)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.O=C(O)[C@H](Br)Cc1ccccc1.
What is the InChIKey of 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoic acid;4-(2-acetyl-5-chlorophenyl)-5-methoxy-1H-pyridin-2-one;(2R)-2-bromo-3-phenylpropanoic acid;methyl 4-aminobenzoate?
The InChIKey is TWMCFTLHOMHPGR-VTRGHVSXSA-N. The full InChI is InChI=1S/C31H26ClNO6.C23H20ClNO5.C14H12ClNO3.C9H9BrO2.C8H9NO2/c1-19(34)24-13-12-23(32)16-25(24)26-17-30(36)33(18-29(26)39-2)27(14-20-6-4-3-5-7-20)28(35)15-21-8-10-22(11-9-21)31(37)38;1-14(26)17-9-8-16(24)11-18(17)19-12-22(27)25(13-21(19)30-2)20(23(28)29)10-15-6-4-3-5-7-15;1-8(17)10-4-3-9(15)5-11(10)12-6-14(18)16-7-13(12)19-2;10-8(9(11)12)6-7-4-2-1-3-5-7;1-11-8(10)6-2-4-7(9)5-3-6/h3-13,16-18,27H,14-15H2,1-2H3,(H,37,38);3-9,11-13,20H,10H2,1-2H3,(H,28,29);3-7H,1-2H3,(H,16,18);1-5,8H,6H2,(H,11,12);2-5H,9H2,1H3/t;;;8-;/m...1./s1.
What are the key properties of 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoic acid;4-(2-acetyl-5-chlorophenyl)-5-methoxy-1H-pyridin-2-one;(2R)-2-bromo-3-phenylpropanoic acid;methyl 4-aminobenzoate?
4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoic acid;4-(2-acetyl-5-chlorophenyl)-5-methoxy-1H-pyridin-2-one;(2R)-2-bromo-3-phenylpropanoic acid;methyl 4-aminobenzoate has a molecular weight of 1627.82 g/mol, XLogP of 15.96, 24 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoic acid;4-(2-acetyl-5-chlorophenyl)-5-methoxy-1H-pyridin-2-one;(2R)-2-bromo-3-phenylpropanoic acid;methyl 4-aminobenzoate is sourced from PubChem (CID 161005762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).