2-[(4-chlorophenyl)-hydroxymethyl]butanoic acid

C11H13ClO3 — CID 62396823

IUPAC2-[(4-chlorophenyl)-hydroxymethyl]butanoic acid
SMILESCCC(C(=O)O)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO3/c1-2-9(11(14)15)10(13)7-3-5-8(12)6-4-7/h3-6,9-10,13H,2H2,1H3,(H,14,15)
InChIKeyOOBZWMQCPRETTP-UHFFFAOYSA-N
MW228.67 g/mol
LogP2.48
Rot. Bonds4

About 2-[(4-chlorophenyl)-hydroxymethyl]butanoic acid

2-[(4-chlorophenyl)-hydroxymethyl]butanoic acid (PubChem CID 62396823) has the molecular formula C11H13ClO3 and a molecular weight of 228.67 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)-hydroxymethyl]butanoic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)-hydroxymethyl]butanoic acid
PubChem CID62396823
Molecular FormulaC11H13ClO3
Molecular Weight228.67 g/mol
Exact Mass228.06
IUPAC Name2-[(4-chlorophenyl)-hydroxymethyl]butanoic acid
SMILESCCC(C(=O)O)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO3/c1-2-9(11(14)15)10(13)7-3-5-8(12)6-4-7/h3-6,9-10,13H,2H2,1H3,(H,14,15)
InChIKeyOOBZWMQCPRETTP-UHFFFAOYSA-N
XLogP2.48
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.67
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[(4-chlorophenyl)-hydroxymethyl]butanoic 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

2-[[4-(difluoromethyl)phenyl]-hydroxymethyl]butanoic acid
CID 115525393
tert-butyl (2S)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]butanoate
CID 15866780
(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoic acid
CID 68768818
acetic acid;1,2-bis(4-chlorophenyl)ethane-1,2-diol
CID 71336866
2-[(1S)-1-(4-chlorophenyl)propyl]propanedioic acid
CID 902051
2-[1-(4-chlorophenyl)propyl]propanedioic acid
CID 3442135
2-[(3,5-dimethylphenyl)-hydroxymethyl]butanoic acid
CID 62396252
2-(4-chlorophenyl)-4-hydroxyhexanoic acid
CID 79441149
1,2-bis(4-chlorophenyl)ethane-1,2-diol
CID 588012
2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid
CID 62399238
2-[amino-(3-chloro-4-fluorophenyl)methyl]butanoic acid
CID 116945097
ethyl (2R,3R)-3-(4-chlorophenyl)-2,3-dihydroxypropanoate
CID 102298817

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)-hydroxymethyl]butanoic acid?
The IUPAC name of 2-[(4-chlorophenyl)-hydroxymethyl]butanoic acid (CID 62396823) is 2-[(4-chlorophenyl)-hydroxymethyl]butanoic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)-hydroxymethyl]butanoic acid?
The canonical SMILES for 2-[(4-chlorophenyl)-hydroxymethyl]butanoic acid is CCC(C(=O)O)C(O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)-hydroxymethyl]butanoic acid?
The InChIKey is OOBZWMQCPRETTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3/c1-2-9(11(14)15)10(13)7-3-5-8(12)6-4-7/h3-6,9-10,13H,2H2,1H3,(H,14,15).
What are the key properties of 2-[(4-chlorophenyl)-hydroxymethyl]butanoic acid?
2-[(4-chlorophenyl)-hydroxymethyl]butanoic acid has a molecular weight of 228.67 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)-hydroxymethyl]butanoic acid is sourced from PubChem (CID 62396823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).