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

C29H24F2N2O5 — CID 58043475

IUPAC2-fluoro-4-[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(Oc2ccc(C(=O)O)c(F)c2)cc1F
InChIInChI=1S/C29H24F2N2O5/c1-17-5-3-4-6-21(17)24(15-27(32-37)18-7-12-28(34)33(2)16-18)22-10-8-19(13-25(22)30)38-20-9-11-23(29(35)36)26(31)14-20/h3-14,16,24,37H,15H2,1-2H3,(H,35,36)/b32-27+
InChIKeyVPOXBNVKLDUNQP-QVAGMWBUSA-N
MW518.52 g/mol
LogP5.86
Rot. Bonds8

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

2-fluoro-4-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenoxy]benzoic acid (PubChem CID 58043475) has the molecular formula C29H24F2N2O5 and a molecular weight of 518.52 g/mol. Its IUPAC name is 2-fluoro-4-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenoxy]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenoxy]benzoic acid
PubChem CID58043475
Molecular FormulaC29H24F2N2O5
Molecular Weight518.52 g/mol
Exact Mass518.17
IUPAC Name2-fluoro-4-[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(Oc2ccc(C(=O)O)c(F)c2)cc1F
InChIInChI=1S/C29H24F2N2O5/c1-17-5-3-4-6-21(17)24(15-27(32-37)18-7-12-28(34)33(2)16-18)22-10-8-19(13-25(22)30)38-20-9-11-23(29(35)36)26(31)14-20/h3-14,16,24,37H,15H2,1-2H3,(H,35,36)/b32-27+
InChIKeyVPOXBNVKLDUNQP-QVAGMWBUSA-N
XLogP5.86
TPSA101.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.52
LogP ≤ 55.86
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 2-fluoro-4-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenoxy]benzoic acid?
The IUPAC name of 2-fluoro-4-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenoxy]benzoic acid (CID 58043475) is 2-fluoro-4-[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 2-fluoro-4-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenoxy]benzoic acid?
The canonical SMILES for 2-fluoro-4-[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(Oc2ccc(C(=O)O)c(F)c2)cc1F.
What is the InChIKey of 2-fluoro-4-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenoxy]benzoic acid?
The InChIKey is VPOXBNVKLDUNQP-QVAGMWBUSA-N. The full InChI is InChI=1S/C29H24F2N2O5/c1-17-5-3-4-6-21(17)24(15-27(32-37)18-7-12-28(34)33(2)16-18)22-10-8-19(13-25(22)30)38-20-9-11-23(29(35)36)26(31)14-20/h3-14,16,24,37H,15H2,1-2H3,(H,35,36)/b32-27+.
What are the key properties of 2-fluoro-4-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenoxy]benzoic acid?
2-fluoro-4-[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 518.52 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[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 58043475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).