2-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]acetic acid

C11H13ClO4 — CID 171862336

IUPAC2-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(C(O)C(O)CCl)cc1
InChIInChI=1S/C11H13ClO4/c12-6-9(13)11(16)8-3-1-7(2-4-8)5-10(14)15/h1-4,9,11,13,16H,5-6H2,(H,14,15)
InChIKeyLEKAZCQRKNOKNL-UHFFFAOYSA-N
MW244.67 g/mol
LogP0.95
Rot. Bonds5

About 2-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]acetic acid

2-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]acetic acid (PubChem CID 171862336) has the molecular formula C11H13ClO4 and a molecular weight of 244.67 g/mol. Its IUPAC name is 2-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]acetic acid
PubChem CID171862336
Molecular FormulaC11H13ClO4
Molecular Weight244.67 g/mol
Exact Mass244.05
IUPAC Name2-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(C(O)C(O)CCl)cc1
InChIInChI=1S/C11H13ClO4/c12-6-9(13)11(16)8-3-1-7(2-4-8)5-10(14)15/h1-4,9,11,13,16H,5-6H2,(H,14,15)
InChIKeyLEKAZCQRKNOKNL-UHFFFAOYSA-N
XLogP0.95
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.67
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]butanoic acid
CID 171862895
2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetic acid
CID 170822237
2-[4-(3-azido-1,2-dihydroxypropyl)phenyl]acetic acid
CID 170826324
(1R,2R)-3-chloro-1-phenylpropane-1,2-diol
CID 129404895
2-[4-(1-hydroxyethyl)phenyl]acetic acid
CID 71406306
2-[3-(3-chloro-1,2-dihydroxypropyl)-4-methoxyphenyl]acetic acid
CID 171862925
2-[4-(difluoromethyl)phenyl]acetic acid
CID 55268127
N-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]acetamide
CID 171862528
2-[4-(1-aminoprop-2-enyl)phenyl]acetic acid
CID 55273244
2-[4-(1,2-diaminoethyl)phenyl]acetic acid
CID 55297408
2-[4-(1-amino-2-oxopropyl)phenyl]acetic acid
CID 69354051
3,4-dihydroxy-4-[4-(2-hydroxyethyl)phenyl]butanoic acid
CID 171877617

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]acetic acid?
The IUPAC name of 2-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]acetic acid (CID 171862336) is 2-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]acetic acid is O=C(O)Cc1ccc(C(O)C(O)CCl)cc1.
What is the InChIKey of 2-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]acetic acid?
The InChIKey is LEKAZCQRKNOKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4/c12-6-9(13)11(16)8-3-1-7(2-4-8)5-10(14)15/h1-4,9,11,13,16H,5-6H2,(H,14,15).
What are the key properties of 2-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]acetic acid?
2-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]acetic acid has a molecular weight of 244.67 g/mol, XLogP of 0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]acetic acid is sourced from PubChem (CID 171862336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).