3-cyano-2-(5-phenylpentyl)benzoic acid

C19H19NO2 — CID 70385481

IUPAC3-cyano-2-(5-phenylpentyl)benzoic acid
SMILESN#Cc1cccc(C(=O)O)c1CCCCCc1ccccc1
InChIInChI=1S/C19H19NO2/c20-14-16-11-7-13-18(19(21)22)17(16)12-6-2-5-10-15-8-3-1-4-9-15/h1,3-4,7-9,11,13H,2,5-6,10,12H2,(H,21,22)
InChIKeyLWDREYLRCVYWOH-UHFFFAOYSA-N
MW293.37 g/mol
LogP4.21
Rot. Bonds7

About 3-cyano-2-(5-phenylpentyl)benzoic acid

3-cyano-2-(5-phenylpentyl)benzoic acid (PubChem CID 70385481) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-cyano-2-(5-phenylpentyl)benzoic acid.

Molecular Properties

Compound Name3-cyano-2-(5-phenylpentyl)benzoic acid
PubChem CID70385481
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Name3-cyano-2-(5-phenylpentyl)benzoic acid
SMILESN#Cc1cccc(C(=O)O)c1CCCCCc1ccccc1
InChIInChI=1S/C19H19NO2/c20-14-16-11-7-13-18(19(21)22)17(16)12-6-2-5-10-15-8-3-1-4-9-15/h1,3-4,7-9,11,13H,2,5-6,10,12H2,(H,21,22)
InChIKeyLWDREYLRCVYWOH-UHFFFAOYSA-N
XLogP4.21
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 54.21
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-cyano-3-fluoro-2-(5-phenylpentyl)benzoic acid
CID 67711004
dodecylbenzene;2-methylbenzene-1,3-dicarboxylic acid
CID 174759493
3-[3-carboxy-6-hydroxy-2-(4-phenylbutyl)phenyl]sulfonyl-4-hydroxy-2-(4-phenylbutyl)benzoic acid
CID 70358904
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
2-cyano-4-hexylbenzoic acid
CID 19979097
4-(8-phenyloctyl)benzonitrile
CID 21257462
N-(3-cyano-2-pyridinyl)-6-phenylhexanamide
CID 86616590
1-(4-phenylbutyl)indole-4-carbonitrile
CID 107919078
2-cyanobenzoyl bromide
CID 154315508
15-phenylpentadecanoic acid
CID 2737151
3-methyl-2-(5-phenylpentylcarbamoylamino)benzoic acid
CID 70351089
4-phenylbutylbenzene
CID 141301927

Frequently Asked Questions

What is the IUPAC name of 3-cyano-2-(5-phenylpentyl)benzoic acid?
The IUPAC name of 3-cyano-2-(5-phenylpentyl)benzoic acid (CID 70385481) is 3-cyano-2-(5-phenylpentyl)benzoic acid.
What is the SMILES notation for 3-cyano-2-(5-phenylpentyl)benzoic acid?
The canonical SMILES for 3-cyano-2-(5-phenylpentyl)benzoic acid is N#Cc1cccc(C(=O)O)c1CCCCCc1ccccc1.
What is the InChIKey of 3-cyano-2-(5-phenylpentyl)benzoic acid?
The InChIKey is LWDREYLRCVYWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2/c20-14-16-11-7-13-18(19(21)22)17(16)12-6-2-5-10-15-8-3-1-4-9-15/h1,3-4,7-9,11,13H,2,5-6,10,12H2,(H,21,22).
What are the key properties of 3-cyano-2-(5-phenylpentyl)benzoic acid?
3-cyano-2-(5-phenylpentyl)benzoic acid has a molecular weight of 293.37 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-2-(5-phenylpentyl)benzoic acid is sourced from PubChem (CID 70385481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).