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

C14H19ClO3 — CID 106454854

IUPAC2-[(2-chlorophenyl)methyl]-4-propoxybutanoic acid
SMILESCCCOCCC(Cc1ccccc1Cl)C(=O)O
InChIInChI=1S/C14H19ClO3/c1-2-8-18-9-7-12(14(16)17)10-11-5-3-4-6-13(11)15/h3-6,12H,2,7-10H2,1H3,(H,16,17)
InChIKeyVUYOSSOXHQUGFF-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.40
Rot. Bonds8

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

2-[(2-chlorophenyl)methyl]-4-propoxybutanoic acid (PubChem CID 106454854) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-4-propoxybutanoic acid.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-4-propoxybutanoic acid
PubChem CID106454854
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Name2-[(2-chlorophenyl)methyl]-4-propoxybutanoic acid
SMILESCCCOCCC(Cc1ccccc1Cl)C(=O)O
InChIInChI=1S/C14H19ClO3/c1-2-8-18-9-7-12(14(16)17)10-11-5-3-4-6-13(11)15/h3-6,12H,2,7-10H2,1H3,(H,16,17)
InChIKeyVUYOSSOXHQUGFF-UHFFFAOYSA-N
XLogP3.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chlorophenyl)methyl]-4-ethoxybutanoic acid
CID 60794360
2-[(2-chlorophenyl)methyl]-5-(2-methoxyethoxy)pentanoic acid
CID 103410965
2-benzyl-4-propoxybutanoic acid
CID 106454836
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
2-[(4-methoxyphenyl)methyl]-4-propoxybutanoic acid
CID 106454843
N-tert-butyl-2-[(2-chlorophenyl)methyl]-4-propoxybutan-1-amine
CID 106456746
(2R,4S)-2-amino-4-[(2-chlorophenyl)methyl]pentanedioic acid
CID 10880215
(2R)-3-(2-chlorophenyl)-2-methylpropanoic acid
CID 40999440
3-[(2-chlorophenyl)methyl]-4-oxopentanoic acid
CID 11207203

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-4-propoxybutanoic acid?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-4-propoxybutanoic acid (CID 106454854) is 2-[(2-chlorophenyl)methyl]-4-propoxybutanoic acid.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-4-propoxybutanoic acid?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-4-propoxybutanoic acid is CCCOCCC(Cc1ccccc1Cl)C(=O)O.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-4-propoxybutanoic acid?
The InChIKey is VUYOSSOXHQUGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO3/c1-2-8-18-9-7-12(14(16)17)10-11-5-3-4-6-13(11)15/h3-6,12H,2,7-10H2,1H3,(H,16,17).
What are the key properties of 2-[(2-chlorophenyl)methyl]-4-propoxybutanoic acid?
2-[(2-chlorophenyl)methyl]-4-propoxybutanoic acid has a molecular weight of 270.76 g/mol, XLogP of 3.40, 8 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-propoxybutanoic acid is sourced from PubChem (CID 106454854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).