4-[4-[(1S,3E)-1-(2,4-dichlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-3-methylbenzoic acid

C29H24Cl2N2O4 — CID 58043180

IUPAC4-[4-[(1S,3E)-1-(2,4-dichlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1ccc([C@H](C/C(=N\O)c2ccc(=O)n(C)c2)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C29H24Cl2N2O4/c1-17-13-20(29(35)36)7-10-23(17)18-3-5-19(6-4-18)25(24-11-9-22(30)14-26(24)31)15-27(32-37)21-8-12-28(34)33(2)16-21/h3-14,16,25,37H,15H2,1-2H3,(H,35,36)/b32-27+/t25-/m0/s1
InChIKeyBTIIRYSFSBXPKV-PVLKXOFFSA-N
MW535.43 g/mol
LogP6.77
Rot. Bonds7

About 4-[4-[(1S,3E)-1-(2,4-dichlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-3-methylbenzoic acid

4-[4-[(1S,3E)-1-(2,4-dichlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-3-methylbenzoic acid (PubChem CID 58043180) has the molecular formula C29H24Cl2N2O4 and a molecular weight of 535.43 g/mol. Its IUPAC name is 4-[4-[(1S,3E)-1-(2,4-dichlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[4-[(1S,3E)-1-(2,4-dichlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-3-methylbenzoic acid
PubChem CID58043180
Molecular FormulaC29H24Cl2N2O4
Molecular Weight535.43 g/mol
Exact Mass534.11
IUPAC Name4-[4-[(1S,3E)-1-(2,4-dichlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1ccc([C@H](C/C(=N\O)c2ccc(=O)n(C)c2)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C29H24Cl2N2O4/c1-17-13-20(29(35)36)7-10-23(17)18-3-5-19(6-4-18)25(24-11-9-22(30)14-26(24)31)15-27(32-37)21-8-12-28(34)33(2)16-21/h3-14,16,25,37H,15H2,1-2H3,(H,35,36)/b32-27+/t25-/m0/s1
InChIKeyBTIIRYSFSBXPKV-PVLKXOFFSA-N
XLogP6.77
TPSA91.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.43
LogP ≤ 56.77
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,3E)-1-(2,4-dichlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[4-[(1S,3E)-1-(2,4-dichlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-3-methylbenzoic acid (CID 58043180) is 4-[4-[(1S,3E)-1-(2,4-dichlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[4-[(1S,3E)-1-(2,4-dichlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[4-[(1S,3E)-1-(2,4-dichlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-c1ccc([C@H](C/C(=N\O)c2ccc(=O)n(C)c2)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 4-[4-[(1S,3E)-1-(2,4-dichlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-3-methylbenzoic acid?
The InChIKey is BTIIRYSFSBXPKV-PVLKXOFFSA-N. The full InChI is InChI=1S/C29H24Cl2N2O4/c1-17-13-20(29(35)36)7-10-23(17)18-3-5-19(6-4-18)25(24-11-9-22(30)14-26(24)31)15-27(32-37)21-8-12-28(34)33(2)16-21/h3-14,16,25,37H,15H2,1-2H3,(H,35,36)/b32-27+/t25-/m0/s1.
What are the key properties of 4-[4-[(1S,3E)-1-(2,4-dichlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-3-methylbenzoic acid?
4-[4-[(1S,3E)-1-(2,4-dichlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-3-methylbenzoic acid has a molecular weight of 535.43 g/mol, XLogP of 6.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S,3E)-1-(2,4-dichlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-3-methylbenzoic acid is sourced from PubChem (CID 58043180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).