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

C23H19BrClNO5 — CID 159924126

IUPAC4-[3-[4-(2-bromo-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid
SMILESCOc1cn(C(C)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1Br
InChIInChI=1S/C23H19BrClNO5/c1-13(20(27)9-14-3-5-15(6-4-14)23(29)30)26-12-21(31-2)18(11-22(26)28)17-10-16(25)7-8-19(17)24/h3-8,10-13H,9H2,1-2H3,(H,29,30)
InChIKeyNYUDDGMILBSIHC-UHFFFAOYSA-N
MW504.76 g/mol
LogP5.01
Rot. Bonds7

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

4-[3-[4-(2-bromo-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid (PubChem CID 159924126) has the molecular formula C23H19BrClNO5 and a molecular weight of 504.76 g/mol. Its IUPAC name is 4-[3-[4-(2-bromo-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-(2-bromo-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid
PubChem CID159924126
Molecular FormulaC23H19BrClNO5
Molecular Weight504.76 g/mol
Exact Mass503.01
IUPAC Name4-[3-[4-(2-bromo-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid
SMILESCOc1cn(C(C)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1Br
InChIInChI=1S/C23H19BrClNO5/c1-13(20(27)9-14-3-5-15(6-4-14)23(29)30)26-12-21(31-2)18(11-22(26)28)17-10-16(25)7-8-19(17)24/h3-8,10-13H,9H2,1-2H3,(H,29,30)
InChIKeyNYUDDGMILBSIHC-UHFFFAOYSA-N
XLogP5.01
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.76
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-bromo-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid?
The IUPAC name of 4-[3-[4-(2-bromo-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid (CID 159924126) is 4-[3-[4-(2-bromo-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid.
What is the SMILES notation for 4-[3-[4-(2-bromo-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid?
The canonical SMILES for 4-[3-[4-(2-bromo-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid is COc1cn(C(C)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1Br.
What is the InChIKey of 4-[3-[4-(2-bromo-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid?
The InChIKey is NYUDDGMILBSIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrClNO5/c1-13(20(27)9-14-3-5-15(6-4-14)23(29)30)26-12-21(31-2)18(11-22(26)28)17-10-16(25)7-8-19(17)24/h3-8,10-13H,9H2,1-2H3,(H,29,30).
What are the key properties of 4-[3-[4-(2-bromo-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid?
4-[3-[4-(2-bromo-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid has a molecular weight of 504.76 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-bromo-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid is sourced from PubChem (CID 159924126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).