(3-cyanophenyl)methyl 2-(3,4-dimethoxyphenyl)acetate

C18H17NO4 — CID 7766167

IUPAC(3-cyanophenyl)methyl 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCc2cccc(C#N)c2)cc1OC
InChIInChI=1S/C18H17NO4/c1-21-16-7-6-13(9-17(16)22-2)10-18(20)23-12-15-5-3-4-14(8-15)11-19/h3-9H,10,12H2,1-2H3
InChIKeyGSYGSSZYBOXRKM-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.86
Rot. Bonds6

About (3-cyanophenyl)methyl 2-(3,4-dimethoxyphenyl)acetate

(3-cyanophenyl)methyl 2-(3,4-dimethoxyphenyl)acetate (PubChem CID 7766167) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 2-(3,4-dimethoxyphenyl)acetate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl 2-(3,4-dimethoxyphenyl)acetate
PubChem CID7766167
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name(3-cyanophenyl)methyl 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCc2cccc(C#N)c2)cc1OC
InChIInChI=1S/C18H17NO4/c1-21-16-7-6-13(9-17(16)22-2)10-18(20)23-12-15-5-3-4-14(8-15)11-19/h3-9H,10,12H2,1-2H3
InChIKeyGSYGSSZYBOXRKM-UHFFFAOYSA-N
XLogP2.86
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3-cyanophenyl)methyl 2-(3,4-dimethoxyphenyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-cyanophenyl)methyl 2-(3-aminophenyl)acetate
CID 62499042
(3-cyanophenyl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 7776289
3-[(3-cyanophenyl)methoxy]-4-methoxybenzoic acid
CID 24695620
(3,4-dimethoxyphenyl)methyl 2-[2-[2-[2-[(3,4-dimethoxyphenyl)methoxy]-2-oxoethyl]phenyl]phenyl]acetate
CID 24764052
[2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7968961
(4-cyano-2-methoxyphenyl) 2-(3-fluorophenyl)acetate
CID 26891903
3-[[(3,4-dimethoxyphenyl)methyl-ethylamino]methyl]benzonitrile
CID 32661982
(3-cyanophenyl)methyl 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7901957
N-[(3-cyanophenyl)methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 86926437
(3-cyanophenyl)methyl 5-(3-methoxyphenyl)-3-oxopentanoate
CID 68847873
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-(3-cyanophenyl)acetate
CID 166304182
ethyl 2-(3-cyano-4-methoxyphenyl)acetate
CID 134652114

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl 2-(3,4-dimethoxyphenyl)acetate?
The IUPAC name of (3-cyanophenyl)methyl 2-(3,4-dimethoxyphenyl)acetate (CID 7766167) is (3-cyanophenyl)methyl 2-(3,4-dimethoxyphenyl)acetate.
What is the SMILES notation for (3-cyanophenyl)methyl 2-(3,4-dimethoxyphenyl)acetate?
The canonical SMILES for (3-cyanophenyl)methyl 2-(3,4-dimethoxyphenyl)acetate is COc1ccc(CC(=O)OCc2cccc(C#N)c2)cc1OC.
What is the InChIKey of (3-cyanophenyl)methyl 2-(3,4-dimethoxyphenyl)acetate?
The InChIKey is GSYGSSZYBOXRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-21-16-7-6-13(9-17(16)22-2)10-18(20)23-12-15-5-3-4-14(8-15)11-19/h3-9H,10,12H2,1-2H3.
What are the key properties of (3-cyanophenyl)methyl 2-(3,4-dimethoxyphenyl)acetate?
(3-cyanophenyl)methyl 2-(3,4-dimethoxyphenyl)acetate has a molecular weight of 311.34 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl 2-(3,4-dimethoxyphenyl)acetate is sourced from PubChem (CID 7766167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).