(4-cyano-2-methoxyphenyl) 3,5-dimethylbenzoate

C17H15NO3 — CID 2715594

IUPAC(4-cyano-2-methoxyphenyl) 3,5-dimethylbenzoate
SMILESCOc1cc(C#N)ccc1OC(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C17H15NO3/c1-11-6-12(2)8-14(7-11)17(19)21-15-5-4-13(10-18)9-16(15)20-3/h4-9H,1-3H3
InChIKeyGUIGEGBCYLMRAF-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.40
Rot. Bonds3

About (4-cyano-2-methoxyphenyl) 3,5-dimethylbenzoate

(4-cyano-2-methoxyphenyl) 3,5-dimethylbenzoate (PubChem CID 2715594) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is (4-cyano-2-methoxyphenyl) 3,5-dimethylbenzoate.

Molecular Properties

Compound Name(4-cyano-2-methoxyphenyl) 3,5-dimethylbenzoate
PubChem CID2715594
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name(4-cyano-2-methoxyphenyl) 3,5-dimethylbenzoate
SMILESCOc1cc(C#N)ccc1OC(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C17H15NO3/c1-11-6-12(2)8-14(7-11)17(19)21-15-5-4-13(10-18)9-16(15)20-3/h4-9H,1-3H3
InChIKeyGUIGEGBCYLMRAF-UHFFFAOYSA-N
XLogP3.40
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-2-methoxyphenyl) 6-chloropyridine-3-carboxylate
CID 26892085
(4-cyano-2-ethoxyphenyl) 3,5-dimethoxybenzoate
CID 8799982
(4-cyano-2-methoxyphenyl) 3-(4-methylphenyl)propanoate
CID 51277764
(4-cyano-2-ethoxyphenyl) 3-methylbenzoate
CID 2974964
(4-cyano-2-methoxyphenyl) 4-chloro-3-nitrobenzoate
CID 2715573
(4-cyano-2-methoxyphenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 27674976
(4-cyano-2-methoxyphenyl) 3-(2,2-dimethylpropanoylamino)benzoate
CID 35354720
bis(2-methoxy-4-methylphenyl) benzene-1,4-dicarboxylate
CID 121297333
(4-cyano-2-methoxyphenyl) 3,6-dichloropyridine-2-carboxylate
CID 26892156
(3,5-dimethylphenyl) 4-cyanobenzoate
CID 4812788
(4-cyano-2-methoxyphenyl) 1-benzothiophene-2-carboxylate
CID 27989963
methyl 4-[(E)-3-(4-cyano-2-methoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 8501705

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-methoxyphenyl) 3,5-dimethylbenzoate?
The IUPAC name of (4-cyano-2-methoxyphenyl) 3,5-dimethylbenzoate (CID 2715594) is (4-cyano-2-methoxyphenyl) 3,5-dimethylbenzoate.
What is the SMILES notation for (4-cyano-2-methoxyphenyl) 3,5-dimethylbenzoate?
The canonical SMILES for (4-cyano-2-methoxyphenyl) 3,5-dimethylbenzoate is COc1cc(C#N)ccc1OC(=O)c1cc(C)cc(C)c1.
What is the InChIKey of (4-cyano-2-methoxyphenyl) 3,5-dimethylbenzoate?
The InChIKey is GUIGEGBCYLMRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-11-6-12(2)8-14(7-11)17(19)21-15-5-4-13(10-18)9-16(15)20-3/h4-9H,1-3H3.
What are the key properties of (4-cyano-2-methoxyphenyl) 3,5-dimethylbenzoate?
(4-cyano-2-methoxyphenyl) 3,5-dimethylbenzoate has a molecular weight of 281.31 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-methoxyphenyl) 3,5-dimethylbenzoate is sourced from PubChem (CID 2715594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).