2-(4-chlorophenyl)-4-ethoxybutanoic acid

C12H15ClO3 — CID 79440541

IUPAC2-(4-chlorophenyl)-4-ethoxybutanoic acid
SMILESCCOCCC(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO3/c1-2-16-8-7-11(12(14)15)9-3-5-10(13)6-4-9/h3-6,11H,2,7-8H2,1H3,(H,14,15)
InChIKeyYFGVOYMLIKHWNP-UHFFFAOYSA-N
MW242.70 g/mol
LogP2.93
Rot. Bonds6

About 2-(4-chlorophenyl)-4-ethoxybutanoic acid

2-(4-chlorophenyl)-4-ethoxybutanoic acid (PubChem CID 79440541) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-ethoxybutanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-ethoxybutanoic acid
PubChem CID79440541
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name2-(4-chlorophenyl)-4-ethoxybutanoic acid
SMILESCCOCCC(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO3/c1-2-16-8-7-11(12(14)15)9-3-5-10(13)6-4-9/h3-6,11H,2,7-8H2,1H3,(H,14,15)
InChIKeyYFGVOYMLIKHWNP-UHFFFAOYSA-N
XLogP2.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 52.93
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

4-ethoxy-2-(4-fluorophenyl)butanoic acid
CID 79434800
2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 112590790
2-(4-chlorophenyl)-4-ethylsulfonylbutanoic acid
CID 79434809
2-(4-chlorophenyl)-4-fluorobutanoic acid
CID 80694462
(2S)-2,4-bis(4-chlorophenyl)butanoic acid
CID 129322566
2-(4-chlorophenyl)-4-methylheptanoic acid
CID 79434395
(2R)-2-(4-chlorophenyl)-4-[di(propan-2-yl)amino]butanoic acid
CID 27281938
2-(4-chlorophenyl)-4-hydroxyhexanoic acid
CID 79441149
(2R)-3-acetyloxy-2-(4-chlorophenyl)propanoic acid
CID 10538158
2-(4-fluorophenyl)-4-(3-methylbutoxy)butanoic acid
CID 79434045
2-(4-chlorophenyl)-4-pyridin-4-ylbutanoic acid
CID 79019511
4-(3-bromophenoxy)-2-(4-chlorophenyl)butanoic acid
CID 79430529

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-ethoxybutanoic acid?
The IUPAC name of 2-(4-chlorophenyl)-4-ethoxybutanoic acid (CID 79440541) is 2-(4-chlorophenyl)-4-ethoxybutanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-4-ethoxybutanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-4-ethoxybutanoic acid is CCOCCC(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-ethoxybutanoic acid?
The InChIKey is YFGVOYMLIKHWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-2-16-8-7-11(12(14)15)9-3-5-10(13)6-4-9/h3-6,11H,2,7-8H2,1H3,(H,14,15).
What are the key properties of 2-(4-chlorophenyl)-4-ethoxybutanoic acid?
2-(4-chlorophenyl)-4-ethoxybutanoic acid has a molecular weight of 242.70 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-ethoxybutanoic acid is sourced from PubChem (CID 79440541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).