4-(1-carboxy-4-phenylbutyl)benzoic acid

C18H18O4 — CID 82136611

IUPAC4-(1-carboxy-4-phenylbutyl)benzoic acid
SMILESO=C(O)c1ccc(C(CCCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C18H18O4/c19-17(20)15-11-9-14(10-12-15)16(18(21)22)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12,16H,4,7-8H2,(H,19,20)(H,21,22)
InChIKeyJDDWGAQYNAWREN-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.58
Rot. Bonds7

About 4-(1-carboxy-4-phenylbutyl)benzoic acid

4-(1-carboxy-4-phenylbutyl)benzoic acid (PubChem CID 82136611) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-(1-carboxy-4-phenylbutyl)benzoic acid.

Molecular Properties

Compound Name4-(1-carboxy-4-phenylbutyl)benzoic acid
PubChem CID82136611
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name4-(1-carboxy-4-phenylbutyl)benzoic acid
SMILESO=C(O)c1ccc(C(CCCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C18H18O4/c19-17(20)15-11-9-14(10-12-15)16(18(21)22)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12,16H,4,7-8H2,(H,19,20)(H,21,22)
InChIKeyJDDWGAQYNAWREN-UHFFFAOYSA-N
XLogP3.58
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2,5-diphenylpentanoic acid
CID 7054365
4-(1-hydroxy-4-phenylbutyl)benzoic acid
CID 14816598
5-(4-methoxyphenyl)-2-phenylpentanoic acid
CID 81008725
5-hydroxy-2-phenylpentanoic acid
CID 79006638
(2R)-2-(4-methylphenyl)-4-phenylbutanoic acid
CID 94724465
4-(3-phenylpropylsulfanyl)benzoic acid
CID 22487003
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
6-phenyl-2-(sulfanylmethyl)hexanoic acid
CID 10900700
ethane;(2R)-N,2,5-triphenylpentanamide;(2S)-N,2,5-triphenylpentanamide
CID 160944914
7-methyl-2-phenyloctanoic acid
CID 83162771
6-iodo-2-phenylhexanoic acid
CID 134916404
2-(8-phenyloctyl)propanedioic acid
CID 20544236

Frequently Asked Questions

What is the IUPAC name of 4-(1-carboxy-4-phenylbutyl)benzoic acid?
The IUPAC name of 4-(1-carboxy-4-phenylbutyl)benzoic acid (CID 82136611) is 4-(1-carboxy-4-phenylbutyl)benzoic acid.
What is the SMILES notation for 4-(1-carboxy-4-phenylbutyl)benzoic acid?
The canonical SMILES for 4-(1-carboxy-4-phenylbutyl)benzoic acid is O=C(O)c1ccc(C(CCCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 4-(1-carboxy-4-phenylbutyl)benzoic acid?
The InChIKey is JDDWGAQYNAWREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c19-17(20)15-11-9-14(10-12-15)16(18(21)22)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12,16H,4,7-8H2,(H,19,20)(H,21,22).
What are the key properties of 4-(1-carboxy-4-phenylbutyl)benzoic acid?
4-(1-carboxy-4-phenylbutyl)benzoic acid has a molecular weight of 298.34 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-carboxy-4-phenylbutyl)benzoic acid is sourced from PubChem (CID 82136611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).