4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylcyclopropyl)-2-oxobutyl]benzoic acid

C29H28ClNO6 — CID 153073849

IUPAC4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylcyclopropyl)-2-oxobutyl]benzoic acid
SMILESCOc1cn(C(CC2(C)CC2)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O
InChIInChI=1S/C29H28ClNO6/c1-17(32)21-9-8-20(30)13-22(21)23-14-27(34)31(16-26(23)37-3)24(15-29(2)10-11-29)25(33)12-18-4-6-19(7-5-18)28(35)36/h4-9,13-14,16,24H,10-12,15H2,1-3H3,(H,35,36)
InChIKeyVLWWUOXYPGLDQS-UHFFFAOYSA-N
MW522.00 g/mol
LogP5.62
Rot. Bonds10

About 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylcyclopropyl)-2-oxobutyl]benzoic acid

4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylcyclopropyl)-2-oxobutyl]benzoic acid (PubChem CID 153073849) has the molecular formula C29H28ClNO6 and a molecular weight of 522.00 g/mol. Its IUPAC name is 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylcyclopropyl)-2-oxobutyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylcyclopropyl)-2-oxobutyl]benzoic acid
PubChem CID153073849
Molecular FormulaC29H28ClNO6
Molecular Weight522.00 g/mol
Exact Mass521.16
IUPAC Name4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylcyclopropyl)-2-oxobutyl]benzoic acid
SMILESCOc1cn(C(CC2(C)CC2)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O
InChIInChI=1S/C29H28ClNO6/c1-17(32)21-9-8-20(30)13-22(21)23-14-27(34)31(16-26(23)37-3)24(15-29(2)10-11-29)25(33)12-18-4-6-19(7-5-18)28(35)36/h4-9,13-14,16,24H,10-12,15H2,1-3H3,(H,35,36)
InChIKeyVLWWUOXYPGLDQS-UHFFFAOYSA-N
XLogP5.62
TPSA102.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.00
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylcyclopropyl)-2-oxobutyl]benzoic acid?
The IUPAC name of 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylcyclopropyl)-2-oxobutyl]benzoic acid (CID 153073849) is 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylcyclopropyl)-2-oxobutyl]benzoic acid.
What is the SMILES notation for 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylcyclopropyl)-2-oxobutyl]benzoic acid?
The canonical SMILES for 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylcyclopropyl)-2-oxobutyl]benzoic acid is COc1cn(C(CC2(C)CC2)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.
What is the InChIKey of 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylcyclopropyl)-2-oxobutyl]benzoic acid?
The InChIKey is VLWWUOXYPGLDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClNO6/c1-17(32)21-9-8-20(30)13-22(21)23-14-27(34)31(16-26(23)37-3)24(15-29(2)10-11-29)25(33)12-18-4-6-19(7-5-18)28(35)36/h4-9,13-14,16,24H,10-12,15H2,1-3H3,(H,35,36).
What are the key properties of 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylcyclopropyl)-2-oxobutyl]benzoic acid?
4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylcyclopropyl)-2-oxobutyl]benzoic acid has a molecular weight of 522.00 g/mol, XLogP of 5.62, 10 rotatable bonds, 1 hydrogen bond donors, and 6 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]-4-(1-methylcyclopropyl)-2-oxobutyl]benzoic acid is sourced from PubChem (CID 153073849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).