2-[(2-chlorophenyl)methyl]-4-ethoxybutanoic acid

C13H17ClO3 — CID 60794360

IUPAC2-[(2-chlorophenyl)methyl]-4-ethoxybutanoic acid
SMILESCCOCCC(Cc1ccccc1Cl)C(=O)O
InChIInChI=1S/C13H17ClO3/c1-2-17-8-7-11(13(15)16)9-10-5-3-4-6-12(10)14/h3-6,11H,2,7-9H2,1H3,(H,15,16)
InChIKeyVRKUZUGSKPHJJN-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.01
Rot. Bonds7

About 2-[(2-chlorophenyl)methyl]-4-ethoxybutanoic acid

2-[(2-chlorophenyl)methyl]-4-ethoxybutanoic acid (PubChem CID 60794360) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-4-ethoxybutanoic acid.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-4-ethoxybutanoic acid
PubChem CID60794360
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name2-[(2-chlorophenyl)methyl]-4-ethoxybutanoic acid
SMILESCCOCCC(Cc1ccccc1Cl)C(=O)O
InChIInChI=1S/C13H17ClO3/c1-2-17-8-7-11(13(15)16)9-10-5-3-4-6-12(10)14/h3-6,11H,2,7-9H2,1H3,(H,15,16)
InChIKeyVRKUZUGSKPHJJN-UHFFFAOYSA-N
XLogP3.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(2-chlorophenyl)methyl]-4-ethoxybutanoic 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-[(2-chlorophenyl)methyl]-4-propoxybutanoic acid
CID 106454854
2-[(2-chlorophenyl)methyl]-5-(2-methoxyethoxy)pentanoic acid
CID 103410965
2-[(2-chlorophenyl)methyl]octanoic acid
CID 60793381
2-[(2-chlorophenyl)methyl]-5-phenylpentanoic acid
CID 63402472
2-[(2-bromophenyl)methyl]-4-(3-methylbutoxy)butanoic acid
CID 61484392
2-[(2-chlorophenyl)methyl]-4-pyridin-2-ylbutanoic acid
CID 79418089
(2R,4S)-2-amino-4-[(2-chlorophenyl)methyl]pentanedioic acid
CID 10880215
2-benzyl-4-propoxybutanoic acid
CID 106454836
(2R)-3-(2-chlorophenyl)-2-methylpropanoic acid
CID 40999440
3-[(2-chlorophenyl)methyl]-4-oxopentanoic acid
CID 11207203
2-[(2-chlorophenyl)methyl]-3-cyclopropylpropanoic acid
CID 79418256
2-[(2-bromophenyl)methyl]-3-ethoxypropanoic acid
CID 103984138

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-4-ethoxybutanoic acid?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-4-ethoxybutanoic acid (CID 60794360) is 2-[(2-chlorophenyl)methyl]-4-ethoxybutanoic acid.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-4-ethoxybutanoic acid?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-4-ethoxybutanoic acid is CCOCCC(Cc1ccccc1Cl)C(=O)O.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-4-ethoxybutanoic acid?
The InChIKey is VRKUZUGSKPHJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-2-17-8-7-11(13(15)16)9-10-5-3-4-6-12(10)14/h3-6,11H,2,7-9H2,1H3,(H,15,16).
What are the key properties of 2-[(2-chlorophenyl)methyl]-4-ethoxybutanoic acid?
2-[(2-chlorophenyl)methyl]-4-ethoxybutanoic acid has a molecular weight of 256.73 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-4-ethoxybutanoic acid is sourced from PubChem (CID 60794360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).