5-(5-cyano-2-methoxyphenyl)-2,4-dimethylbenzoic acid

C17H15NO3 — CID 107515777

IUPAC5-(5-cyano-2-methoxyphenyl)-2,4-dimethylbenzoic acid
SMILESCOc1ccc(C#N)cc1-c1cc(C(=O)O)c(C)cc1C
InChIInChI=1S/C17H15NO3/c1-10-6-11(2)14(17(19)20)8-13(10)15-7-12(9-18)4-5-16(15)21-3/h4-8H,1-3H3,(H,19,20)
InChIKeyHJCGYUSAZFTZRK-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.55
Rot. Bonds3

About 5-(5-cyano-2-methoxyphenyl)-2,4-dimethylbenzoic acid

5-(5-cyano-2-methoxyphenyl)-2,4-dimethylbenzoic acid (PubChem CID 107515777) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 5-(5-cyano-2-methoxyphenyl)-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name5-(5-cyano-2-methoxyphenyl)-2,4-dimethylbenzoic acid
PubChem CID107515777
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name5-(5-cyano-2-methoxyphenyl)-2,4-dimethylbenzoic acid
SMILESCOc1ccc(C#N)cc1-c1cc(C(=O)O)c(C)cc1C
InChIInChI=1S/C17H15NO3/c1-10-6-11(2)14(17(19)20)8-13(10)15-7-12(9-18)4-5-16(15)21-3/h4-8H,1-3H3,(H,19,20)
InChIKeyHJCGYUSAZFTZRK-UHFFFAOYSA-N
XLogP3.55
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-cyano-2-methoxyphenyl)-6-methylpyridine-3-carboxylic acid
CID 155342269
4-(4-cyano-2-methoxyphenoxy)-2-methylbenzoic acid
CID 62134443
5-(5-cyano-2-methoxyphenyl)thiophene-2-carboxylic acid
CID 106950943
3-(5-acetyl-2-fluorophenyl)-4-methoxybenzonitrile
CID 106951013
5-(2,5-dichloro-4-methoxyphenyl)-2,4-dimethylbenzoic acid
CID 107515861
lithium;4-cyano-2-methylbenzoic acid;methyl 4-cyano-2-methylbenzoate;hydroxide;hydrate
CID 158915080
(5-cyano-2-methoxyphenyl)carbamic acid
CID 91205767
3-hydroxy-4-methoxybenzonitrile;methanol
CID 174363107
ethyl 5-cyano-2-methoxybenzoate
CID 117275313
1-(4-cyano-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 104847958
4-[[4-cyano-2-(2-ethylphenyl)phenoxy]methyl]-2-methylbenzoic acid
CID 67576820
methoxyethane;4-methoxy-3-methylbenzonitrile
CID 142549662

Frequently Asked Questions

What is the IUPAC name of 5-(5-cyano-2-methoxyphenyl)-2,4-dimethylbenzoic acid?
The IUPAC name of 5-(5-cyano-2-methoxyphenyl)-2,4-dimethylbenzoic acid (CID 107515777) is 5-(5-cyano-2-methoxyphenyl)-2,4-dimethylbenzoic acid.
What is the SMILES notation for 5-(5-cyano-2-methoxyphenyl)-2,4-dimethylbenzoic acid?
The canonical SMILES for 5-(5-cyano-2-methoxyphenyl)-2,4-dimethylbenzoic acid is COc1ccc(C#N)cc1-c1cc(C(=O)O)c(C)cc1C.
What is the InChIKey of 5-(5-cyano-2-methoxyphenyl)-2,4-dimethylbenzoic acid?
The InChIKey is HJCGYUSAZFTZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-10-6-11(2)14(17(19)20)8-13(10)15-7-12(9-18)4-5-16(15)21-3/h4-8H,1-3H3,(H,19,20).
What are the key properties of 5-(5-cyano-2-methoxyphenyl)-2,4-dimethylbenzoic acid?
5-(5-cyano-2-methoxyphenyl)-2,4-dimethylbenzoic acid has a molecular weight of 281.31 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-cyano-2-methoxyphenyl)-2,4-dimethylbenzoic acid is sourced from PubChem (CID 107515777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).