2-[2-(4-chlorophenyl)ethyl]-4-phenylbutanoic acid

C18H19ClO2 — CID 70553032

IUPAC2-[2-(4-chlorophenyl)ethyl]-4-phenylbutanoic acid
SMILESO=C(O)C(CCc1ccccc1)CCc1ccc(Cl)cc1
InChIInChI=1S/C18H19ClO2/c19-17-12-8-15(9-13-17)7-11-16(18(20)21)10-6-14-4-2-1-3-5-14/h1-5,8-9,12-13,16H,6-7,10-11H2,(H,20,21)
InChIKeyXESMOZUIKRAETF-UHFFFAOYSA-N
MW302.80 g/mol
LogP4.61
Rot. Bonds7

About 2-[2-(4-chlorophenyl)ethyl]-4-phenylbutanoic acid

2-[2-(4-chlorophenyl)ethyl]-4-phenylbutanoic acid (PubChem CID 70553032) has the molecular formula C18H19ClO2 and a molecular weight of 302.80 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethyl]-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethyl]-4-phenylbutanoic acid
PubChem CID70553032
Molecular FormulaC18H19ClO2
Molecular Weight302.80 g/mol
Exact Mass302.11
IUPAC Name2-[2-(4-chlorophenyl)ethyl]-4-phenylbutanoic acid
SMILESO=C(O)C(CCc1ccccc1)CCc1ccc(Cl)cc1
InChIInChI=1S/C18H19ClO2/c19-17-12-8-15(9-13-17)7-11-16(18(20)21)10-6-14-4-2-1-3-5-14/h1-5,8-9,12-13,16H,6-7,10-11H2,(H,20,21)
InChIKeyXESMOZUIKRAETF-UHFFFAOYSA-N
XLogP4.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.80
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-2-(hydroxymethyl)-4-phenylbutanoic acid
CID 124707867
2-ethyl-4-phenylbutanoic acid;hydrochloride
CID 174946521
4-amino-4-oxo-2-(2-phenylethyl)butanoic acid
CID 67288843
(2S)-2,4-bis(4-chlorophenyl)butanoic acid
CID 129322566
2-[4-(4-chlorophenyl)butyl]propanedioic acid
CID 135387064
2-(3-aminopropyl)-6-phenylhexanoic acid
CID 114335136
2-[(2-chlorophenyl)methyl]-5-phenylpentanoic acid
CID 63402472
4-(3-chlorophenyl)-2-ethylbutanoic acid
CID 158851266
3-chloro-5-(4-chlorophenyl)pentanoic acid
CID 22472002
3,5-dichloro-1,7-diphenylheptan-4-one
CID 56634500
2-methyl-4-phenylbutanoic acid
CID 66896591
(2R)-2-amino-3-(4-chlorophenyl)-N-(2-phenylethyl)propanamide
CID 70832630

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-4-phenylbutanoic acid?
The IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-4-phenylbutanoic acid (CID 70553032) is 2-[2-(4-chlorophenyl)ethyl]-4-phenylbutanoic acid.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethyl]-4-phenylbutanoic acid?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethyl]-4-phenylbutanoic acid is O=C(O)C(CCc1ccccc1)CCc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethyl]-4-phenylbutanoic acid?
The InChIKey is XESMOZUIKRAETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO2/c19-17-12-8-15(9-13-17)7-11-16(18(20)21)10-6-14-4-2-1-3-5-14/h1-5,8-9,12-13,16H,6-7,10-11H2,(H,20,21).
What are the key properties of 2-[2-(4-chlorophenyl)ethyl]-4-phenylbutanoic acid?
2-[2-(4-chlorophenyl)ethyl]-4-phenylbutanoic acid has a molecular weight of 302.80 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethyl]-4-phenylbutanoic acid is sourced from PubChem (CID 70553032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).