2-[2-[4-[3-(4-carboxybutyl)phenyl]phenyl]-2-oxoethyl]-5-phenylpentanoic acid

C30H32O5 — CID 151610990

IUPAC2-[2-[4-[3-(4-carboxybutyl)phenyl]phenyl]-2-oxoethyl]-5-phenylpentanoic acid
SMILESO=C(O)CCCCc1cccc(-c2ccc(C(=O)CC(CCCc3ccccc3)C(=O)O)cc2)c1
InChIInChI=1S/C30H32O5/c31-28(21-27(30(34)35)14-6-11-22-8-2-1-3-9-22)25-18-16-24(17-19-25)26-13-7-12-23(20-26)10-4-5-15-29(32)33/h1-3,7-9,12-13,16-20,27H,4-6,10-11,14-15,21H2,(H,32,33)(H,34,35)
InChIKeyQMMIESVRWYLVDG-UHFFFAOYSA-N
MW472.58 g/mol
LogP6.45
Rot. Bonds14

About 2-[2-[4-[3-(4-carboxybutyl)phenyl]phenyl]-2-oxoethyl]-5-phenylpentanoic acid

2-[2-[4-[3-(4-carboxybutyl)phenyl]phenyl]-2-oxoethyl]-5-phenylpentanoic acid (PubChem CID 151610990) has the molecular formula C30H32O5 and a molecular weight of 472.58 g/mol. Its IUPAC name is 2-[2-[4-[3-(4-carboxybutyl)phenyl]phenyl]-2-oxoethyl]-5-phenylpentanoic acid.

Molecular Properties

Compound Name2-[2-[4-[3-(4-carboxybutyl)phenyl]phenyl]-2-oxoethyl]-5-phenylpentanoic acid
PubChem CID151610990
Molecular FormulaC30H32O5
Molecular Weight472.58 g/mol
Exact Mass472.22
IUPAC Name2-[2-[4-[3-(4-carboxybutyl)phenyl]phenyl]-2-oxoethyl]-5-phenylpentanoic acid
SMILESO=C(O)CCCCc1cccc(-c2ccc(C(=O)CC(CCCc3ccccc3)C(=O)O)cc2)c1
InChIInChI=1S/C30H32O5/c31-28(21-27(30(34)35)14-6-11-22-8-2-1-3-9-22)25-18-16-24(17-19-25)26-13-7-12-23(20-26)10-4-5-15-29(32)33/h1-3,7-9,12-13,16-20,27H,4-6,10-11,14-15,21H2,(H,32,33)(H,34,35)
InChIKeyQMMIESVRWYLVDG-UHFFFAOYSA-N
XLogP6.45
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.58
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]-5-phenylpentanoic acid
CID 15859124
N-hydroxy-4-[3-(6-oxo-6-phenylhexyl)phenyl]benzamide
CID 142273250
4-[4-[4-(2-methylpropanoylamino)phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314276
2-[2-[4-[(4-methylbenzoyl)amino]phenyl]-2-oxoethyl]-5-phenylpentanoic acid
CID 22992514
2-[2-[4-[4-(cyclohexylmethoxy)phenyl]phenyl]-2-oxoethyl]-5-phenylpentanoic acid
CID 139887948
15-phenylpentadecanoic acid
CID 2737151
1-phenyl-3-(3-phenylpropyl)benzene
CID 153492299
2-amino-N-methyl-N-[[3-[4-(6-phenylhexanoyl)phenyl]phenyl]methyl]acetamide
CID 161031506
(2R)-4-[4-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314456
2-[2-[4-(3-cyano-4-methoxyphenyl)phenyl]ethyl]-5-phenylpentanoic acid
CID 46244326
methyl 2-[2-(4-bromophenyl)-2-oxoethyl]-5-phenylpentanoate
CID 54453895
(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(4-phenylbutylamino)pentanoic acid
CID 67332259

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-(4-carboxybutyl)phenyl]phenyl]-2-oxoethyl]-5-phenylpentanoic acid?
The IUPAC name of 2-[2-[4-[3-(4-carboxybutyl)phenyl]phenyl]-2-oxoethyl]-5-phenylpentanoic acid (CID 151610990) is 2-[2-[4-[3-(4-carboxybutyl)phenyl]phenyl]-2-oxoethyl]-5-phenylpentanoic acid.
What is the SMILES notation for 2-[2-[4-[3-(4-carboxybutyl)phenyl]phenyl]-2-oxoethyl]-5-phenylpentanoic acid?
The canonical SMILES for 2-[2-[4-[3-(4-carboxybutyl)phenyl]phenyl]-2-oxoethyl]-5-phenylpentanoic acid is O=C(O)CCCCc1cccc(-c2ccc(C(=O)CC(CCCc3ccccc3)C(=O)O)cc2)c1.
What is the InChIKey of 2-[2-[4-[3-(4-carboxybutyl)phenyl]phenyl]-2-oxoethyl]-5-phenylpentanoic acid?
The InChIKey is QMMIESVRWYLVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O5/c31-28(21-27(30(34)35)14-6-11-22-8-2-1-3-9-22)25-18-16-24(17-19-25)26-13-7-12-23(20-26)10-4-5-15-29(32)33/h1-3,7-9,12-13,16-20,27H,4-6,10-11,14-15,21H2,(H,32,33)(H,34,35).
What are the key properties of 2-[2-[4-[3-(4-carboxybutyl)phenyl]phenyl]-2-oxoethyl]-5-phenylpentanoic acid?
2-[2-[4-[3-(4-carboxybutyl)phenyl]phenyl]-2-oxoethyl]-5-phenylpentanoic acid has a molecular weight of 472.58 g/mol, XLogP of 6.45, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[3-(4-carboxybutyl)phenyl]phenyl]-2-oxoethyl]-5-phenylpentanoic acid is sourced from PubChem (CID 151610990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).