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

C29H23ClFNO5 — CID 66668714

IUPAC5-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]phenoxy]-2-fluorobenzoic acid
SMILESCc1cc(Cl)ccc1C(CC(=O)c1ccc(=O)n(C)c1)c1ccc(Oc2ccc(F)c(C(=O)O)c2)cc1
InChIInChI=1S/C29H23ClFNO5/c1-17-13-20(30)6-10-23(17)24(15-27(33)19-5-12-28(34)32(2)16-19)18-3-7-21(8-4-18)37-22-9-11-26(31)25(14-22)29(35)36/h3-14,16,24H,15H2,1-2H3,(H,35,36)
InChIKeyYJHVRZCRRKMYCH-UHFFFAOYSA-N
MW519.96 g/mol
LogP6.38
Rot. Bonds8

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

5-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]phenoxy]-2-fluorobenzoic acid (PubChem CID 66668714) has the molecular formula C29H23ClFNO5 and a molecular weight of 519.96 g/mol. Its IUPAC name is 5-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]phenoxy]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]phenoxy]-2-fluorobenzoic acid
PubChem CID66668714
Molecular FormulaC29H23ClFNO5
Molecular Weight519.96 g/mol
Exact Mass519.12
IUPAC Name5-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]phenoxy]-2-fluorobenzoic acid
SMILESCc1cc(Cl)ccc1C(CC(=O)c1ccc(=O)n(C)c1)c1ccc(Oc2ccc(F)c(C(=O)O)c2)cc1
InChIInChI=1S/C29H23ClFNO5/c1-17-13-20(30)6-10-23(17)24(15-27(33)19-5-12-28(34)32(2)16-19)18-3-7-21(8-4-18)37-22-9-11-26(31)25(14-22)29(35)36/h3-14,16,24H,15H2,1-2H3,(H,35,36)
InChIKeyYJHVRZCRRKMYCH-UHFFFAOYSA-N
XLogP6.38
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.96
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]phenoxy]-2-fluorobenzoic acid?
The IUPAC name of 5-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]phenoxy]-2-fluorobenzoic acid (CID 66668714) is 5-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]phenoxy]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]phenoxy]-2-fluorobenzoic acid?
The canonical SMILES for 5-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]phenoxy]-2-fluorobenzoic acid is Cc1cc(Cl)ccc1C(CC(=O)c1ccc(=O)n(C)c1)c1ccc(Oc2ccc(F)c(C(=O)O)c2)cc1.
What is the InChIKey of 5-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]phenoxy]-2-fluorobenzoic acid?
The InChIKey is YJHVRZCRRKMYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFNO5/c1-17-13-20(30)6-10-23(17)24(15-27(33)19-5-12-28(34)32(2)16-19)18-3-7-21(8-4-18)37-22-9-11-26(31)25(14-22)29(35)36/h3-14,16,24H,15H2,1-2H3,(H,35,36).
What are the key properties of 5-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]phenoxy]-2-fluorobenzoic acid?
5-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]phenoxy]-2-fluorobenzoic acid has a molecular weight of 519.96 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]phenoxy]-2-fluorobenzoic acid is sourced from PubChem (CID 66668714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).