4-[(1R,2R)-1-(4-chlorophenyl)-1-hydroxypentan-2-yl]benzoic acid

C18H19ClO3 — CID 58468270

IUPAC4-[(1R,2R)-1-(4-chlorophenyl)-1-hydroxypentan-2-yl]benzoic acid
SMILESCCC[C@H](c1ccc(C(=O)O)cc1)[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClO3/c1-2-3-16(12-4-6-14(7-5-12)18(21)22)17(20)13-8-10-15(19)11-9-13/h4-11,16-17,20H,2-3H2,1H3,(H,21,22)/t16-,17+/m1/s1
InChIKeyRTUFIBJZSJTMCC-SJORKVTESA-N
MW318.80 g/mol
LogP4.66
Rot. Bonds6

About 4-[(1R,2R)-1-(4-chlorophenyl)-1-hydroxypentan-2-yl]benzoic acid

4-[(1R,2R)-1-(4-chlorophenyl)-1-hydroxypentan-2-yl]benzoic acid (PubChem CID 58468270) has the molecular formula C18H19ClO3 and a molecular weight of 318.80 g/mol. Its IUPAC name is 4-[(1R,2R)-1-(4-chlorophenyl)-1-hydroxypentan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(1R,2R)-1-(4-chlorophenyl)-1-hydroxypentan-2-yl]benzoic acid
PubChem CID58468270
Molecular FormulaC18H19ClO3
Molecular Weight318.80 g/mol
Exact Mass318.10
IUPAC Name4-[(1R,2R)-1-(4-chlorophenyl)-1-hydroxypentan-2-yl]benzoic acid
SMILESCCC[C@H](c1ccc(C(=O)O)cc1)[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClO3/c1-2-3-16(12-4-6-14(7-5-12)18(21)22)17(20)13-8-10-15(19)11-9-13/h4-11,16-17,20H,2-3H2,1H3,(H,21,22)/t16-,17+/m1/s1
InChIKeyRTUFIBJZSJTMCC-SJORKVTESA-N
XLogP4.66
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 66564
AC55649
CID 1714884
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CID 3086355
4-Biphenylcarboxylic acid, 4'-chloro-
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CID 56557
4-(4-Propylphenyl)benzoic Acid
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CID 2757304
4'-Nonyl-biphenyl-4-carboxylic acid
CID 3092138
4-(4-Chlorophenyl)-2-(4-ethylphenyl)-4-oxobutanoic acid
CID 3726487
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CID 3752958

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R)-1-(4-chlorophenyl)-1-hydroxypentan-2-yl]benzoic acid?
The IUPAC name of 4-[(1R,2R)-1-(4-chlorophenyl)-1-hydroxypentan-2-yl]benzoic acid (CID 58468270) is 4-[(1R,2R)-1-(4-chlorophenyl)-1-hydroxypentan-2-yl]benzoic acid.
What is the SMILES notation for 4-[(1R,2R)-1-(4-chlorophenyl)-1-hydroxypentan-2-yl]benzoic acid?
The canonical SMILES for 4-[(1R,2R)-1-(4-chlorophenyl)-1-hydroxypentan-2-yl]benzoic acid is CCC[C@H](c1ccc(C(=O)O)cc1)[C@@H](O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[(1R,2R)-1-(4-chlorophenyl)-1-hydroxypentan-2-yl]benzoic acid?
The InChIKey is RTUFIBJZSJTMCC-SJORKVTESA-N. The full InChI is InChI=1S/C18H19ClO3/c1-2-3-16(12-4-6-14(7-5-12)18(21)22)17(20)13-8-10-15(19)11-9-13/h4-11,16-17,20H,2-3H2,1H3,(H,21,22)/t16-,17+/m1/s1.
What are the key properties of 4-[(1R,2R)-1-(4-chlorophenyl)-1-hydroxypentan-2-yl]benzoic acid?
4-[(1R,2R)-1-(4-chlorophenyl)-1-hydroxypentan-2-yl]benzoic acid has a molecular weight of 318.80 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R)-1-(4-chlorophenyl)-1-hydroxypentan-2-yl]benzoic acid is sourced from PubChem (CID 58468270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).