4-[4-(4-cyanophenyl)phenyl]benzoic acid

C20H13NO2 — CID 102170624

IUPAC4-[4-(4-cyanophenyl)phenyl]benzoic acid
SMILESN#Cc1ccc(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C20H13NO2/c21-13-14-1-3-15(4-2-14)16-5-7-17(8-6-16)18-9-11-19(12-10-18)20(22)23/h1-12H,(H,22,23)
InChIKeyINHJKYFKFMAYNR-UHFFFAOYSA-N
MW299.33 g/mol
LogP4.59
Rot. Bonds3

About 4-[4-(4-cyanophenyl)phenyl]benzoic acid

4-[4-(4-cyanophenyl)phenyl]benzoic acid (PubChem CID 102170624) has the molecular formula C20H13NO2 and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-[4-(4-cyanophenyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(4-cyanophenyl)phenyl]benzoic acid
PubChem CID102170624
Molecular FormulaC20H13NO2
Molecular Weight299.33 g/mol
Exact Mass299.09
IUPAC Name4-[4-(4-cyanophenyl)phenyl]benzoic acid
SMILESN#Cc1ccc(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C20H13NO2/c21-13-14-1-3-15(4-2-14)16-5-7-17(8-6-16)18-9-11-19(12-10-18)20(22)23/h1-12H,(H,22,23)
InChIKeyINHJKYFKFMAYNR-UHFFFAOYSA-N
XLogP4.59
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-cyanophenyl)benzoic acid;ethane
CID 143220259
4-[2-(4-cyanophenyl)ethenyl]benzoic acid
CID 70535235
3-amino-5-(4-cyanophenyl)benzoic acid
CID 53225074
4-(4-cyanophenyl)-N-methylbenzamide
CID 130318851
chromium;terephthalic acid
CID 87187082
4-[(4-cyanobenzenecarbothioyl)amino]benzoic acid
CID 176658169
4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]benzoic acid
CID 6311508
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
4-(4-chloro-3-cyanophenyl)benzoic acid
CID 53218381
4-hydroxybenzonitrile;4-prop-2-enoxybenzoic acid
CID 175377266
4-cyanobenzoyl bromide
CID 22321969
4-cyanobenzoic acid;4-cyanocyclohexane-1-carboxylic acid
CID 70485293

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-cyanophenyl)phenyl]benzoic acid?
The IUPAC name of 4-[4-(4-cyanophenyl)phenyl]benzoic acid (CID 102170624) is 4-[4-(4-cyanophenyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[4-(4-cyanophenyl)phenyl]benzoic acid?
The canonical SMILES for 4-[4-(4-cyanophenyl)phenyl]benzoic acid is N#Cc1ccc(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1.
What is the InChIKey of 4-[4-(4-cyanophenyl)phenyl]benzoic acid?
The InChIKey is INHJKYFKFMAYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO2/c21-13-14-1-3-15(4-2-14)16-5-7-17(8-6-16)18-9-11-19(12-10-18)20(22)23/h1-12H,(H,22,23).
What are the key properties of 4-[4-(4-cyanophenyl)phenyl]benzoic acid?
4-[4-(4-cyanophenyl)phenyl]benzoic acid has a molecular weight of 299.33 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-cyanophenyl)phenyl]benzoic acid is sourced from PubChem (CID 102170624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).