5-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenoxy]-2-fluorobenzoic acid

C29H24ClFN2O5 — CID 58043620

IUPAC5-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenoxy]-2-fluorobenzoic acid
SMILESCc1cc(Cl)ccc1C(C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(Oc2ccc(F)c(C(=O)O)c2)cc1
InChIInChI=1S/C29H24ClFN2O5/c1-17-13-20(30)6-10-23(17)24(15-27(32-37)19-5-12-28(34)33(2)16-19)18-3-7-21(8-4-18)38-22-9-11-26(31)25(14-22)29(35)36/h3-14,16,24,37H,15H2,1-2H3,(H,35,36)/b32-27+
InChIKeyIAPMQSCKPVHADR-QVAGMWBUSA-N
MW534.97 g/mol
LogP6.38
Rot. Bonds8

About 5-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenoxy]-2-fluorobenzoic acid

5-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenoxy]-2-fluorobenzoic acid (PubChem CID 58043620) has the molecular formula C29H24ClFN2O5 and a molecular weight of 534.97 g/mol. Its IUPAC name is 5-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenoxy]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenoxy]-2-fluorobenzoic acid
PubChem CID58043620
Molecular FormulaC29H24ClFN2O5
Molecular Weight534.97 g/mol
Exact Mass534.14
IUPAC Name5-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenoxy]-2-fluorobenzoic acid
SMILESCc1cc(Cl)ccc1C(C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(Oc2ccc(F)c(C(=O)O)c2)cc1
InChIInChI=1S/C29H24ClFN2O5/c1-17-13-20(30)6-10-23(17)24(15-27(32-37)19-5-12-28(34)33(2)16-19)18-3-7-21(8-4-18)38-22-9-11-26(31)25(14-22)29(35)36/h3-14,16,24,37H,15H2,1-2H3,(H,35,36)/b32-27+
InChIKeyIAPMQSCKPVHADR-QVAGMWBUSA-N
XLogP6.38
TPSA101.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.97
LogP ≤ 56.38
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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Related Compounds

CID 56601933
CID 56601933
CID 58043204
CID 58043204
CID 58043289
CID 58043289
CID 58043323
CID 58043323
CID 58043425
CID 58043425
CID 58043475
CID 58043475
CID 58043615
CID 58043615
CID 66668531
CID 66668531
CID 66668550
CID 66668550
CID 66668714
CID 66668714
CID 66668771
CID 66668771
CID 66668866
CID 66668866

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenoxy]-2-fluorobenzoic acid?
The IUPAC name of 5-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenoxy]-2-fluorobenzoic acid (CID 58043620) is 5-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenoxy]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenoxy]-2-fluorobenzoic acid?
The canonical SMILES for 5-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenoxy]-2-fluorobenzoic acid is Cc1cc(Cl)ccc1C(C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(Oc2ccc(F)c(C(=O)O)c2)cc1.
What is the InChIKey of 5-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenoxy]-2-fluorobenzoic acid?
The InChIKey is IAPMQSCKPVHADR-QVAGMWBUSA-N. The full InChI is InChI=1S/C29H24ClFN2O5/c1-17-13-20(30)6-10-23(17)24(15-27(32-37)19-5-12-28(34)33(2)16-19)18-3-7-21(8-4-18)38-22-9-11-26(31)25(14-22)29(35)36/h3-14,16,24,37H,15H2,1-2H3,(H,35,36)/b32-27+.
What are the key properties of 5-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenoxy]-2-fluorobenzoic acid?
5-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenoxy]-2-fluorobenzoic acid has a molecular weight of 534.97 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3E)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenoxy]-2-fluorobenzoic acid is sourced from PubChem (CID 58043620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).