4-(4-cyano-2-methoxyphenoxy)-2-methylbenzoic acid

C16H13NO4 — CID 62134443

IUPAC4-(4-cyano-2-methoxyphenoxy)-2-methylbenzoic acid
SMILESCOc1cc(C#N)ccc1Oc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C16H13NO4/c1-10-7-12(4-5-13(10)16(18)19)21-14-6-3-11(9-17)8-15(14)20-2/h3-8H,1-2H3,(H,18,19)
InChIKeyZUFPXWLSNKCKIV-UHFFFAOYSA-N
MW283.28 g/mol
LogP3.37
Rot. Bonds4

About 4-(4-cyano-2-methoxyphenoxy)-2-methylbenzoic acid

4-(4-cyano-2-methoxyphenoxy)-2-methylbenzoic acid (PubChem CID 62134443) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 4-(4-cyano-2-methoxyphenoxy)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(4-cyano-2-methoxyphenoxy)-2-methylbenzoic acid
PubChem CID62134443
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name4-(4-cyano-2-methoxyphenoxy)-2-methylbenzoic acid
SMILESCOc1cc(C#N)ccc1Oc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C16H13NO4/c1-10-7-12(4-5-13(10)16(18)19)21-14-6-3-11(9-17)8-15(14)20-2/h3-8H,1-2H3,(H,18,19)
InChIKeyZUFPXWLSNKCKIV-UHFFFAOYSA-N
XLogP3.37
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-5-(4-cyano-2-methoxyphenoxy)benzamide
CID 61313483
4-(4-cyano-2-methoxyphenoxy)pyridine-2-carboxylic acid
CID 43325992
5-(5-cyano-2-methoxyphenyl)-2,4-dimethylbenzoic acid
CID 107515777
4-(4-methoxyphenoxy)-2-methylbenzoic acid
CID 22349454
4-(2,6-dimethoxyphenoxy)-2-methylbenzoic acid
CID 62136478
lithium;4-cyano-2-methylbenzoic acid;methyl 4-cyano-2-methylbenzoate;hydroxide;hydrate
CID 158915080
4-(3-bromo-4-cyano-2-fluorophenoxy)-2-methylbenzoic acid
CID 107672641
4-(4-cyanophenoxy)-3-methylbenzoic acid
CID 55040112
6-(4-cyano-2-methoxyphenoxy)pyridine-3-carboxylic acid
CID 16792097
4-[4-(1-hydroxyethyl)phenoxy]-3-methoxybenzonitrile
CID 43506373
2-methyl-4-(2-methylphenoxy)benzoic acid
CID 62135465
4-acetyl-3-methoxybenzonitrile
CID 70047109

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-2-methoxyphenoxy)-2-methylbenzoic acid?
The IUPAC name of 4-(4-cyano-2-methoxyphenoxy)-2-methylbenzoic acid (CID 62134443) is 4-(4-cyano-2-methoxyphenoxy)-2-methylbenzoic acid.
What is the SMILES notation for 4-(4-cyano-2-methoxyphenoxy)-2-methylbenzoic acid?
The canonical SMILES for 4-(4-cyano-2-methoxyphenoxy)-2-methylbenzoic acid is COc1cc(C#N)ccc1Oc1ccc(C(=O)O)c(C)c1.
What is the InChIKey of 4-(4-cyano-2-methoxyphenoxy)-2-methylbenzoic acid?
The InChIKey is ZUFPXWLSNKCKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-10-7-12(4-5-13(10)16(18)19)21-14-6-3-11(9-17)8-15(14)20-2/h3-8H,1-2H3,(H,18,19).
What are the key properties of 4-(4-cyano-2-methoxyphenoxy)-2-methylbenzoic acid?
4-(4-cyano-2-methoxyphenoxy)-2-methylbenzoic acid has a molecular weight of 283.28 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-2-methoxyphenoxy)-2-methylbenzoic acid is sourced from PubChem (CID 62134443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).