4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-2-fluorobenzoic acid

C28H21ClF2N2O4 — CID 173039149

IUPAC4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-2-fluorobenzoic acid
SMILESCn1cc(C(C[C@@H](c2ccc(-c3ccc(C(=O)O)c(F)c3)cc2)c2ccc(Cl)cc2F)=NO)ccc1=O
InChIInChI=1S/C28H21ClF2N2O4/c1-33-15-19(7-11-27(33)34)26(32-37)14-23(21-10-8-20(29)13-25(21)31)17-4-2-16(3-5-17)18-6-9-22(28(35)36)24(30)12-18/h2-13,15,23,37H,14H2,1H3,(H,35,36)/t23-/m0/s1
InChIKeyBDCKLOZRBQWAOO-QHCPKHFHSA-N
MW522.94 g/mol
LogP6.08
Rot. Bonds7

About 4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-2-fluorobenzoic acid

4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-2-fluorobenzoic acid (PubChem CID 173039149) has the molecular formula C28H21ClF2N2O4 and a molecular weight of 522.94 g/mol. Its IUPAC name is 4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-2-fluorobenzoic acid
PubChem CID173039149
Molecular FormulaC28H21ClF2N2O4
Molecular Weight522.94 g/mol
Exact Mass522.12
IUPAC Name4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-2-fluorobenzoic acid
SMILESCn1cc(C(C[C@@H](c2ccc(-c3ccc(C(=O)O)c(F)c3)cc2)c2ccc(Cl)cc2F)=NO)ccc1=O
InChIInChI=1S/C28H21ClF2N2O4/c1-33-15-19(7-11-27(33)34)26(32-37)14-23(21-10-8-20(29)13-25(21)31)17-4-2-16(3-5-17)18-6-9-22(28(35)36)24(30)12-18/h2-13,15,23,37H,14H2,1H3,(H,35,36)/t23-/m0/s1
InChIKeyBDCKLOZRBQWAOO-QHCPKHFHSA-N
XLogP6.08
TPSA91.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.94
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-2-fluorobenzoic acid (CID 173039149) is 4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-2-fluorobenzoic acid is Cn1cc(C(C[C@@H](c2ccc(-c3ccc(C(=O)O)c(F)c3)cc2)c2ccc(Cl)cc2F)=NO)ccc1=O.
What is the InChIKey of 4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-2-fluorobenzoic acid?
The InChIKey is BDCKLOZRBQWAOO-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H21ClF2N2O4/c1-33-15-19(7-11-27(33)34)26(32-37)14-23(21-10-8-20(29)13-25(21)31)17-4-2-16(3-5-17)18-6-9-22(28(35)36)24(30)12-18/h2-13,15,23,37H,14H2,1H3,(H,35,36)/t23-/m0/s1.
What are the key properties of 4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-2-fluorobenzoic acid?
4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-2-fluorobenzoic acid has a molecular weight of 522.94 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 173039149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).