4-(2-cyano-4-methylphenoxy)-3-methylbenzoic acid

C16H13NO3 — CID 107931920

IUPAC4-(2-cyano-4-methylphenoxy)-3-methylbenzoic acid
SMILESCc1ccc(Oc2ccc(C(=O)O)cc2C)c(C#N)c1
InChIInChI=1S/C16H13NO3/c1-10-3-5-15(13(7-10)9-17)20-14-6-4-12(16(18)19)8-11(14)2/h3-8H,1-2H3,(H,18,19)
InChIKeyXXKSWYIAVDWKAQ-UHFFFAOYSA-N
MW267.28 g/mol
LogP3.67
Rot. Bonds3

About 4-(2-cyano-4-methylphenoxy)-3-methylbenzoic acid

4-(2-cyano-4-methylphenoxy)-3-methylbenzoic acid (PubChem CID 107931920) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-(2-cyano-4-methylphenoxy)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(2-cyano-4-methylphenoxy)-3-methylbenzoic acid
PubChem CID107931920
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name4-(2-cyano-4-methylphenoxy)-3-methylbenzoic acid
SMILESCc1ccc(Oc2ccc(C(=O)O)cc2C)c(C#N)c1
InChIInChI=1S/C16H13NO3/c1-10-3-5-15(13(7-10)9-17)20-14-6-4-12(16(18)19)8-11(14)2/h3-8H,1-2H3,(H,18,19)
InChIKeyXXKSWYIAVDWKAQ-UHFFFAOYSA-N
XLogP3.67
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Phenoxybenzoic acid
CID 75182
Anofinic acid
CID 5319235
4-Ethoxybenzoic acid
CID 12093
1,3-Bis(4-carboxyphenoxy)propane
CID 68610
Phenylparaben
CID 87250
4-Propoxybenzoic Acid
CID 138500
LY 223982
CID 6444688
4-(Benzyloxy)benzoic acid
CID 73880
2,4-Di-tert-butylphenyl 3',5'-di-tert-butyl-4'-hydroxybenzoate
CID 77897
4-Butoxybenzoic acid
CID 72971
Benzoic acid, 4-(acetyloxy)-
CID 16865
Benzoic acid, 4-heptyl-, 4-cyanophenyl ester
CID 170097

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyano-4-methylphenoxy)-3-methylbenzoic acid?
The IUPAC name of 4-(2-cyano-4-methylphenoxy)-3-methylbenzoic acid (CID 107931920) is 4-(2-cyano-4-methylphenoxy)-3-methylbenzoic acid.
What is the SMILES notation for 4-(2-cyano-4-methylphenoxy)-3-methylbenzoic acid?
The canonical SMILES for 4-(2-cyano-4-methylphenoxy)-3-methylbenzoic acid is Cc1ccc(Oc2ccc(C(=O)O)cc2C)c(C#N)c1.
What is the InChIKey of 4-(2-cyano-4-methylphenoxy)-3-methylbenzoic acid?
The InChIKey is XXKSWYIAVDWKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c1-10-3-5-15(13(7-10)9-17)20-14-6-4-12(16(18)19)8-11(14)2/h3-8H,1-2H3,(H,18,19).
What are the key properties of 4-(2-cyano-4-methylphenoxy)-3-methylbenzoic acid?
4-(2-cyano-4-methylphenoxy)-3-methylbenzoic acid has a molecular weight of 267.28 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyano-4-methylphenoxy)-3-methylbenzoic acid is sourced from PubChem (CID 107931920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).