3-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenoxy]benzoic acid

C29H25FN2O5 — CID 56601933

IUPAC3-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenoxy]benzoic acid
SMILESCc1ccccc1C(C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(Oc2cccc(C(=O)O)c2)cc1F
InChIInChI=1S/C29H25FN2O5/c1-18-6-3-4-9-23(18)25(16-27(31-36)20-10-13-28(33)32(2)17-20)24-12-11-22(15-26(24)30)37-21-8-5-7-19(14-21)29(34)35/h3-15,17,25,36H,16H2,1-2H3,(H,34,35)/b31-27+
InChIKeyJWKFSIBAFFHASS-TVKQRKNISA-N
MW500.53 g/mol
LogP5.72
Rot. Bonds8

About 3-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenoxy]benzoic acid

3-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenoxy]benzoic acid (PubChem CID 56601933) has the molecular formula C29H25FN2O5 and a molecular weight of 500.53 g/mol. Its IUPAC name is 3-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenoxy]benzoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenoxy]benzoic acid
PubChem CID56601933
Molecular FormulaC29H25FN2O5
Molecular Weight500.53 g/mol
Exact Mass500.17
IUPAC Name3-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenoxy]benzoic acid
SMILESCc1ccccc1C(C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(Oc2cccc(C(=O)O)c2)cc1F
InChIInChI=1S/C29H25FN2O5/c1-18-6-3-4-9-23(18)25(16-27(31-36)20-10-13-28(33)32(2)17-20)24-12-11-22(15-26(24)30)37-21-8-5-7-19(14-21)29(34)35/h3-15,17,25,36H,16H2,1-2H3,(H,34,35)/b31-27+
InChIKeyJWKFSIBAFFHASS-TVKQRKNISA-N
XLogP5.72
TPSA101.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.53
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenoxy]benzoic acid?
The IUPAC name of 3-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenoxy]benzoic acid (CID 56601933) is 3-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenoxy]benzoic acid.
What is the SMILES notation for 3-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenoxy]benzoic acid?
The canonical SMILES for 3-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenoxy]benzoic acid is Cc1ccccc1C(C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(Oc2cccc(C(=O)O)c2)cc1F.
What is the InChIKey of 3-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenoxy]benzoic acid?
The InChIKey is JWKFSIBAFFHASS-TVKQRKNISA-N. The full InChI is InChI=1S/C29H25FN2O5/c1-18-6-3-4-9-23(18)25(16-27(31-36)20-10-13-28(33)32(2)17-20)24-12-11-22(15-26(24)30)37-21-8-5-7-19(14-21)29(34)35/h3-15,17,25,36H,16H2,1-2H3,(H,34,35)/b31-27+.
What are the key properties of 3-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenoxy]benzoic acid?
3-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenoxy]benzoic acid has a molecular weight of 500.53 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenoxy]benzoic acid is sourced from PubChem (CID 56601933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).