2-(4-chlorobenzoyl)-3-fluoro-5-[1-(1-fluorocyclohexyl)-1-hydroxypropyl]benzoic acid

C23H23ClF2O4 — CID 158246202

IUPAC2-(4-chlorobenzoyl)-3-fluoro-5-[1-(1-fluorocyclohexyl)-1-hydroxypropyl]benzoic acid
SMILESCCC(O)(c1cc(F)c(C(=O)c2ccc(Cl)cc2)c(C(=O)O)c1)C1(F)CCCCC1
InChIInChI=1S/C23H23ClF2O4/c1-2-23(30,22(26)10-4-3-5-11-22)15-12-17(21(28)29)19(18(25)13-15)20(27)14-6-8-16(24)9-7-14/h6-9,12-13,30H,2-5,10-11H2,1H3,(H,28,29)
InChIKeyKMKJNFFCGRQVAW-UHFFFAOYSA-N
MW436.88 g/mol
LogP5.68
Rot. Bonds6

About 2-(4-chlorobenzoyl)-3-fluoro-5-[1-(1-fluorocyclohexyl)-1-hydroxypropyl]benzoic acid

2-(4-chlorobenzoyl)-3-fluoro-5-[1-(1-fluorocyclohexyl)-1-hydroxypropyl]benzoic acid (PubChem CID 158246202) has the molecular formula C23H23ClF2O4 and a molecular weight of 436.88 g/mol. Its IUPAC name is 2-(4-chlorobenzoyl)-3-fluoro-5-[1-(1-fluorocyclohexyl)-1-hydroxypropyl]benzoic acid.

Molecular Properties

Compound Name2-(4-chlorobenzoyl)-3-fluoro-5-[1-(1-fluorocyclohexyl)-1-hydroxypropyl]benzoic acid
PubChem CID158246202
Molecular FormulaC23H23ClF2O4
Molecular Weight436.88 g/mol
Exact Mass436.13
IUPAC Name2-(4-chlorobenzoyl)-3-fluoro-5-[1-(1-fluorocyclohexyl)-1-hydroxypropyl]benzoic acid
SMILESCCC(O)(c1cc(F)c(C(=O)c2ccc(Cl)cc2)c(C(=O)O)c1)C1(F)CCCCC1
InChIInChI=1S/C23H23ClF2O4/c1-2-23(30,22(26)10-4-3-5-11-22)15-12-17(21(28)29)19(18(25)13-15)20(27)14-6-8-16(24)9-7-14/h6-9,12-13,30H,2-5,10-11H2,1H3,(H,28,29)
InChIKeyKMKJNFFCGRQVAW-UHFFFAOYSA-N
XLogP5.68
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.88
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorobenzoyl)-5-(cyclobutanecarbonyl)-3-fluorobenzoic acid
CID 135281640
2-(4-chlorobenzoyl)-3-fluoro-5-[1-hydroxy-1-(oxan-4-yl)propyl]benzoic acid;3-(4-chlorophenyl)-4-fluoro-6-[2-(oxan-4-yl)butan-2-yl]-3H-2-benzofuran-1-one
CID 159993452
3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid
CID 135281618
4-(4-chlorobenzoyl)benzene-1,3-dicarboxylic acid
CID 587323
4-chlorobenzoic acid;fluoromethane
CID 174932068
2-[(4-chlorophenyl)methyl]-3-fluoro-5-[1-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid
CID 172808680
(3R)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-3-methoxy-3H-isoindol-1-one
CID 170152172
(4-chlorophenyl)-[1-(dimethylamino)cyclohexyl]methanone
CID 79066108
(3-chloro-4-fluorophenyl)-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 10755891
4-chloro(13C)benzoic acid
CID 66995527
1-(3-chloro-4-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 82875281
2-(4-chlorobenzoyl)-3-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]benzoic acid;(3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid;ethyl (3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-1-hydroxy-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-3-oxoisoindol-2-yl]propanoate;ethyl (3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]propanoate
CID 161160384

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobenzoyl)-3-fluoro-5-[1-(1-fluorocyclohexyl)-1-hydroxypropyl]benzoic acid?
The IUPAC name of 2-(4-chlorobenzoyl)-3-fluoro-5-[1-(1-fluorocyclohexyl)-1-hydroxypropyl]benzoic acid (CID 158246202) is 2-(4-chlorobenzoyl)-3-fluoro-5-[1-(1-fluorocyclohexyl)-1-hydroxypropyl]benzoic acid.
What is the SMILES notation for 2-(4-chlorobenzoyl)-3-fluoro-5-[1-(1-fluorocyclohexyl)-1-hydroxypropyl]benzoic acid?
The canonical SMILES for 2-(4-chlorobenzoyl)-3-fluoro-5-[1-(1-fluorocyclohexyl)-1-hydroxypropyl]benzoic acid is CCC(O)(c1cc(F)c(C(=O)c2ccc(Cl)cc2)c(C(=O)O)c1)C1(F)CCCCC1.
What is the InChIKey of 2-(4-chlorobenzoyl)-3-fluoro-5-[1-(1-fluorocyclohexyl)-1-hydroxypropyl]benzoic acid?
The InChIKey is KMKJNFFCGRQVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF2O4/c1-2-23(30,22(26)10-4-3-5-11-22)15-12-17(21(28)29)19(18(25)13-15)20(27)14-6-8-16(24)9-7-14/h6-9,12-13,30H,2-5,10-11H2,1H3,(H,28,29).
What are the key properties of 2-(4-chlorobenzoyl)-3-fluoro-5-[1-(1-fluorocyclohexyl)-1-hydroxypropyl]benzoic acid?
2-(4-chlorobenzoyl)-3-fluoro-5-[1-(1-fluorocyclohexyl)-1-hydroxypropyl]benzoic acid has a molecular weight of 436.88 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobenzoyl)-3-fluoro-5-[1-(1-fluorocyclohexyl)-1-hydroxypropyl]benzoic acid is sourced from PubChem (CID 158246202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).