3-(1-chloro-2-phenylethyl)benzoic acid

C15H13ClO2 — CID 50887894

IUPAC3-(1-chloro-2-phenylethyl)benzoic acid
SMILESO=C(O)c1cccc(C(Cl)Cc2ccccc2)c1
InChIInChI=1S/C15H13ClO2/c16-14(9-11-5-2-1-3-6-11)12-7-4-8-13(10-12)15(17)18/h1-8,10,14H,9H2,(H,17,18)
InChIKeyZXDCDTKFGCRSJY-UHFFFAOYSA-N
MW260.72 g/mol
LogP3.91
Rot. Bonds4

About 3-(1-chloro-2-phenylethyl)benzoic acid

3-(1-chloro-2-phenylethyl)benzoic acid (PubChem CID 50887894) has the molecular formula C15H13ClO2 and a molecular weight of 260.72 g/mol. Its IUPAC name is 3-(1-chloro-2-phenylethyl)benzoic acid.

Molecular Properties

Compound Name3-(1-chloro-2-phenylethyl)benzoic acid
PubChem CID50887894
Molecular FormulaC15H13ClO2
Molecular Weight260.72 g/mol
Exact Mass260.06
IUPAC Name3-(1-chloro-2-phenylethyl)benzoic acid
SMILESO=C(O)c1cccc(C(Cl)Cc2ccccc2)c1
InChIInChI=1S/C15H13ClO2/c16-14(9-11-5-2-1-3-6-11)12-7-4-8-13(10-12)15(17)18/h1-8,10,14H,9H2,(H,17,18)
InChIKeyZXDCDTKFGCRSJY-UHFFFAOYSA-N
XLogP3.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[(3S)-3-hydroxy-3-phenylpropyl]benzoic acid
CID 125468319
1-chloro-3-(2-chloro-2-phenylethyl)benzene
CID 4737542
3-[(1S)-1-amino-2-hydroxyethyl]benzoic acid
CID 55278123
1-(2-chloro-2-phenylethyl)-3-(trifluoromethyl)benzene
CID 4737547
(2S)-2,3-diphenylpropanoic acid
CID 737125
3-[(2R)-3-methylbutan-2-yl]benzoic acid
CID 167265147
4-(1-chloro-2-phenylethyl)phenol;sulfane
CID 67803217
3-[(1S)-1-carboxyethyl]benzoic acid
CID 71587871
3-[3-[3-(dihydroxymethyl)phenyl]-1-hydroxypropyl]benzoic acid
CID 18682986
3-(2-fluoropropyl)benzoic acid
CID 84658380
3-(2-bromopropyl)benzoic acid
CID 174573518
3-(3-amino-2-hydroxypropyl)benzoic acid
CID 83442546

Frequently Asked Questions

What is the IUPAC name of 3-(1-chloro-2-phenylethyl)benzoic acid?
The IUPAC name of 3-(1-chloro-2-phenylethyl)benzoic acid (CID 50887894) is 3-(1-chloro-2-phenylethyl)benzoic acid.
What is the SMILES notation for 3-(1-chloro-2-phenylethyl)benzoic acid?
The canonical SMILES for 3-(1-chloro-2-phenylethyl)benzoic acid is O=C(O)c1cccc(C(Cl)Cc2ccccc2)c1.
What is the InChIKey of 3-(1-chloro-2-phenylethyl)benzoic acid?
The InChIKey is ZXDCDTKFGCRSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO2/c16-14(9-11-5-2-1-3-6-11)12-7-4-8-13(10-12)15(17)18/h1-8,10,14H,9H2,(H,17,18).
What are the key properties of 3-(1-chloro-2-phenylethyl)benzoic acid?
3-(1-chloro-2-phenylethyl)benzoic acid has a molecular weight of 260.72 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloro-2-phenylethyl)benzoic acid is sourced from PubChem (CID 50887894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).