4-[3-cyano-4-(2-methylprop-2-enyl)phenyl]benzoic acid

C18H15NO2 — CID 67896583

IUPAC4-[3-cyano-4-(2-methylprop-2-enyl)phenyl]benzoic acid
SMILESC=C(C)Cc1ccc(-c2ccc(C(=O)O)cc2)cc1C#N
InChIInChI=1S/C18H15NO2/c1-12(2)9-15-7-8-16(10-17(15)11-19)13-3-5-14(6-4-13)18(20)21/h3-8,10H,1,9H2,2H3,(H,20,21)
InChIKeyUWHWVRVCMCBGHZ-UHFFFAOYSA-N
MW277.32 g/mol
LogP4.04
Rot. Bonds4

About 4-[3-cyano-4-(2-methylprop-2-enyl)phenyl]benzoic acid

4-[3-cyano-4-(2-methylprop-2-enyl)phenyl]benzoic acid (PubChem CID 67896583) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-[3-cyano-4-(2-methylprop-2-enyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-cyano-4-(2-methylprop-2-enyl)phenyl]benzoic acid
PubChem CID67896583
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name4-[3-cyano-4-(2-methylprop-2-enyl)phenyl]benzoic acid
SMILESC=C(C)Cc1ccc(-c2ccc(C(=O)O)cc2)cc1C#N
InChIInChI=1S/C18H15NO2/c1-12(2)9-15-7-8-16(10-17(15)11-19)13-3-5-14(6-4-13)18(20)21/h3-8,10H,1,9H2,2H3,(H,20,21)
InChIKeyUWHWVRVCMCBGHZ-UHFFFAOYSA-N
XLogP4.04
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chloro-3-cyanophenyl)benzoic acid
CID 53218381
5-hydroxy-2-(2-methylprop-2-enyl)benzonitrile
CID 67896765
4-(4-cyanophenyl)benzoic acid;ethane
CID 143220259
4-[4-(4-cyanophenyl)phenyl]benzoic acid
CID 102170624
4-[3-cyano-4-(8-methyldecoxy)phenyl]benzoic acid
CID 139681091
2-ethyl-5-(2-prop-1-en-2-ylphenyl)benzonitrile
CID 166763209
4-(4-hydroxy-3-methylphenyl)benzoic acid
CID 15389812
3-(4-chloro-3-cyanophenyl)benzoic acid
CID 53218380
acetonitrile;4-methylbenzoic acid
CID 174694292
acetic acid;terephthalic acid
CID 158530154
3-cyano-4-methylbenzoic acid
CID 10012188
3-(4-carboxyphenyl)benzoic acid;ethane
CID 144908404

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-4-(2-methylprop-2-enyl)phenyl]benzoic acid?
The IUPAC name of 4-[3-cyano-4-(2-methylprop-2-enyl)phenyl]benzoic acid (CID 67896583) is 4-[3-cyano-4-(2-methylprop-2-enyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[3-cyano-4-(2-methylprop-2-enyl)phenyl]benzoic acid?
The canonical SMILES for 4-[3-cyano-4-(2-methylprop-2-enyl)phenyl]benzoic acid is C=C(C)Cc1ccc(-c2ccc(C(=O)O)cc2)cc1C#N.
What is the InChIKey of 4-[3-cyano-4-(2-methylprop-2-enyl)phenyl]benzoic acid?
The InChIKey is UWHWVRVCMCBGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2/c1-12(2)9-15-7-8-16(10-17(15)11-19)13-3-5-14(6-4-13)18(20)21/h3-8,10H,1,9H2,2H3,(H,20,21).
What are the key properties of 4-[3-cyano-4-(2-methylprop-2-enyl)phenyl]benzoic acid?
4-[3-cyano-4-(2-methylprop-2-enyl)phenyl]benzoic acid has a molecular weight of 277.32 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-4-(2-methylprop-2-enyl)phenyl]benzoic acid is sourced from PubChem (CID 67896583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).