4-[4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-2-oxo-3,4-dihydropyridin-5-yl)propyl]phenyl]-2-fluorobenzoic acid

C28H24ClFN2O4 — CID 172937342

IUPAC4-[4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-2-oxo-3,4-dihydropyridin-5-yl)propyl]phenyl]-2-fluorobenzoic acid
SMILESCN1C=C(/C(CC(c2ccc(-c3ccc(C(=O)O)c(F)c3)cc2)c2ccccc2Cl)=N/O)CCC1=O
InChIInChI=1S/C28H24ClFN2O4/c1-32-16-20(11-13-27(32)33)26(31-36)15-23(21-4-2-3-5-24(21)29)18-8-6-17(7-9-18)19-10-12-22(28(34)35)25(30)14-19/h2-10,12,14,16,23,36H,11,13,15H2,1H3,(H,34,35)/b31-26+
InChIKeyXYPXELLOSNQBON-GKPLWNPISA-N
MW506.96 g/mol
LogP6.33
Rot. Bonds7

About 4-[4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-2-oxo-3,4-dihydropyridin-5-yl)propyl]phenyl]-2-fluorobenzoic acid

4-[4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-2-oxo-3,4-dihydropyridin-5-yl)propyl]phenyl]-2-fluorobenzoic acid (PubChem CID 172937342) has the molecular formula C28H24ClFN2O4 and a molecular weight of 506.96 g/mol. Its IUPAC name is 4-[4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-2-oxo-3,4-dihydropyridin-5-yl)propyl]phenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-2-oxo-3,4-dihydropyridin-5-yl)propyl]phenyl]-2-fluorobenzoic acid
PubChem CID172937342
Molecular FormulaC28H24ClFN2O4
Molecular Weight506.96 g/mol
Exact Mass506.14
IUPAC Name4-[4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-2-oxo-3,4-dihydropyridin-5-yl)propyl]phenyl]-2-fluorobenzoic acid
SMILESCN1C=C(/C(CC(c2ccc(-c3ccc(C(=O)O)c(F)c3)cc2)c2ccccc2Cl)=N/O)CCC1=O
InChIInChI=1S/C28H24ClFN2O4/c1-32-16-20(11-13-27(32)33)26(31-36)15-23(21-4-2-3-5-24(21)29)18-8-6-17(7-9-18)19-10-12-22(28(34)35)25(30)14-19/h2-10,12,14,16,23,36H,11,13,15H2,1H3,(H,34,35)/b31-26+
InChIKeyXYPXELLOSNQBON-GKPLWNPISA-N
XLogP6.33
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.96
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-2-oxo-3,4-dihydropyridin-5-yl)propyl]phenyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-2-oxo-3,4-dihydropyridin-5-yl)propyl]phenyl]-2-fluorobenzoic acid (CID 172937342) is 4-[4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-2-oxo-3,4-dihydropyridin-5-yl)propyl]phenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-2-oxo-3,4-dihydropyridin-5-yl)propyl]phenyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-2-oxo-3,4-dihydropyridin-5-yl)propyl]phenyl]-2-fluorobenzoic acid is CN1C=C(/C(CC(c2ccc(-c3ccc(C(=O)O)c(F)c3)cc2)c2ccccc2Cl)=N/O)CCC1=O.
What is the InChIKey of 4-[4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-2-oxo-3,4-dihydropyridin-5-yl)propyl]phenyl]-2-fluorobenzoic acid?
The InChIKey is XYPXELLOSNQBON-GKPLWNPISA-N. The full InChI is InChI=1S/C28H24ClFN2O4/c1-32-16-20(11-13-27(32)33)26(31-36)15-23(21-4-2-3-5-24(21)29)18-8-6-17(7-9-18)19-10-12-22(28(34)35)25(30)14-19/h2-10,12,14,16,23,36H,11,13,15H2,1H3,(H,34,35)/b31-26+.
What are the key properties of 4-[4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-2-oxo-3,4-dihydropyridin-5-yl)propyl]phenyl]-2-fluorobenzoic acid?
4-[4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-2-oxo-3,4-dihydropyridin-5-yl)propyl]phenyl]-2-fluorobenzoic acid has a molecular weight of 506.96 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-2-oxo-3,4-dihydropyridin-5-yl)propyl]phenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 172937342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).