4-[4-[3-(2-fluoro-5-methyl-4-pyridinyl)-1-(4-methylphenyl)-3-oxopropyl]phenyl]benzoic acid

C29H24FNO3 — CID 66669098

IUPAC4-[4-[3-(2-fluoro-5-methyl-4-pyridinyl)-1-(4-methylphenyl)-3-oxopropyl]phenyl]benzoic acid
SMILESCc1ccc(C(CC(=O)c2cc(F)ncc2C)c2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C29H24FNO3/c1-18-3-5-22(6-4-18)26(15-27(32)25-16-28(30)31-17-19(25)2)23-11-7-20(8-12-23)21-9-13-24(14-10-21)29(33)34/h3-14,16-17,26H,15H2,1-2H3,(H,33,34)
InChIKeyGEYPKAOKXRSHMF-UHFFFAOYSA-N
MW453.51 g/mol
LogP6.61
Rot. Bonds7

About 4-[4-[3-(2-fluoro-5-methyl-4-pyridinyl)-1-(4-methylphenyl)-3-oxopropyl]phenyl]benzoic acid

4-[4-[3-(2-fluoro-5-methyl-4-pyridinyl)-1-(4-methylphenyl)-3-oxopropyl]phenyl]benzoic acid (PubChem CID 66669098) has the molecular formula C29H24FNO3 and a molecular weight of 453.51 g/mol. Its IUPAC name is 4-[4-[3-(2-fluoro-5-methyl-4-pyridinyl)-1-(4-methylphenyl)-3-oxopropyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[3-(2-fluoro-5-methyl-4-pyridinyl)-1-(4-methylphenyl)-3-oxopropyl]phenyl]benzoic acid
PubChem CID66669098
Molecular FormulaC29H24FNO3
Molecular Weight453.51 g/mol
Exact Mass453.17
IUPAC Name4-[4-[3-(2-fluoro-5-methyl-4-pyridinyl)-1-(4-methylphenyl)-3-oxopropyl]phenyl]benzoic acid
SMILESCc1ccc(C(CC(=O)c2cc(F)ncc2C)c2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C29H24FNO3/c1-18-3-5-22(6-4-18)26(15-27(32)25-16-28(30)31-17-19(25)2)23-11-7-20(8-12-23)21-9-13-24(14-10-21)29(33)34/h3-14,16-17,26H,15H2,1-2H3,(H,33,34)
InChIKeyGEYPKAOKXRSHMF-UHFFFAOYSA-N
XLogP6.61
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.51
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(2-fluoro-5-methyl-4-pyridinyl)-1-(4-methylphenyl)-3-oxopropyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[3-(2-fluoro-5-methyl-4-pyridinyl)-1-(4-methylphenyl)-3-oxopropyl]phenyl]benzoic acid (CID 66669098) is 4-[4-[3-(2-fluoro-5-methyl-4-pyridinyl)-1-(4-methylphenyl)-3-oxopropyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[3-(2-fluoro-5-methyl-4-pyridinyl)-1-(4-methylphenyl)-3-oxopropyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[3-(2-fluoro-5-methyl-4-pyridinyl)-1-(4-methylphenyl)-3-oxopropyl]phenyl]benzoic acid is Cc1ccc(C(CC(=O)c2cc(F)ncc2C)c2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[3-(2-fluoro-5-methyl-4-pyridinyl)-1-(4-methylphenyl)-3-oxopropyl]phenyl]benzoic acid?
The InChIKey is GEYPKAOKXRSHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FNO3/c1-18-3-5-22(6-4-18)26(15-27(32)25-16-28(30)31-17-19(25)2)23-11-7-20(8-12-23)21-9-13-24(14-10-21)29(33)34/h3-14,16-17,26H,15H2,1-2H3,(H,33,34).
What are the key properties of 4-[4-[3-(2-fluoro-5-methyl-4-pyridinyl)-1-(4-methylphenyl)-3-oxopropyl]phenyl]benzoic acid?
4-[4-[3-(2-fluoro-5-methyl-4-pyridinyl)-1-(4-methylphenyl)-3-oxopropyl]phenyl]benzoic acid has a molecular weight of 453.51 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(2-fluoro-5-methyl-4-pyridinyl)-1-(4-methylphenyl)-3-oxopropyl]phenyl]benzoic acid is sourced from PubChem (CID 66669098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).