3-[4-(2-cyanophenyl)phenyl]propanoic acid

C16H13NO2 — CID 1394467

IUPAC3-[4-(2-cyanophenyl)phenyl]propanoic acid
SMILESN#Cc1ccccc1-c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C16H13NO2/c17-11-14-3-1-2-4-15(14)13-8-5-12(6-9-13)7-10-16(18)19/h1-6,8-9H,7,10H2,(H,18,19)
InChIKeyGJKOOZPWTMOOKO-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.24
Rot. Bonds4

About 3-[4-(2-cyanophenyl)phenyl]propanoic acid

3-[4-(2-cyanophenyl)phenyl]propanoic acid (PubChem CID 1394467) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-[4-(2-cyanophenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-cyanophenyl)phenyl]propanoic acid
PubChem CID1394467
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Name3-[4-(2-cyanophenyl)phenyl]propanoic acid
SMILESN#Cc1ccccc1-c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C16H13NO2/c17-11-14-3-1-2-4-15(14)13-8-5-12(6-9-13)7-10-16(18)19/h1-6,8-9H,7,10H2,(H,18,19)
InChIKeyGJKOOZPWTMOOKO-UHFFFAOYSA-N
XLogP3.24
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-phenylbenzonitrile;urea
CID 162064762
[4-(2-cyanophenyl)phenyl]methylazanium
CID 34364496
ethane;3-(4-phenylphenyl)propanoic acid
CID 91257280
2-[4-[[bis[[4-(2-cyanophenyl)phenyl]methyl]amino]methyl]phenyl]benzonitrile
CID 90994167
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
N-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxopentanamide
CID 141078300
3-(4-cyanophenyl)propanoic acid;ethane
CID 143422626
lanthanum;3-phenylpropanoic acid
CID 174887955
N-[1-[3-[4-(2-cyanophenyl)phenyl]propanoyl]cyclopentyl]pentanamide
CID 143142608
N-[[4-(2-cyanophenyl)phenyl]methylcarbamothioyl]benzamide
CID 139663825
5-(2-cyanophenyl)benzene-1,3-dicarboxylic acid
CID 70203209
3-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid
CID 17341627

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyanophenyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(2-cyanophenyl)phenyl]propanoic acid (CID 1394467) is 3-[4-(2-cyanophenyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(2-cyanophenyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(2-cyanophenyl)phenyl]propanoic acid is N#Cc1ccccc1-c1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-(2-cyanophenyl)phenyl]propanoic acid?
The InChIKey is GJKOOZPWTMOOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c17-11-14-3-1-2-4-15(14)13-8-5-12(6-9-13)7-10-16(18)19/h1-6,8-9H,7,10H2,(H,18,19).
What are the key properties of 3-[4-(2-cyanophenyl)phenyl]propanoic acid?
3-[4-(2-cyanophenyl)phenyl]propanoic acid has a molecular weight of 251.28 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-cyanophenyl)phenyl]propanoic acid is sourced from PubChem (CID 1394467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).