(2-methoxyphenyl)methyl 3-cyanobutanoate

C13H15NO3 — CID 112509968

IUPAC(2-methoxyphenyl)methyl 3-cyanobutanoate
SMILESCOc1ccccc1COC(=O)CC(C)C#N
InChIInChI=1S/C13H15NO3/c1-10(8-14)7-13(15)17-9-11-5-3-4-6-12(11)16-2/h3-6,10H,7,9H2,1-2H3
InChIKeyGAIPHVYKNQFTQP-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.29
Rot. Bonds5

About (2-methoxyphenyl)methyl 3-cyanobutanoate

(2-methoxyphenyl)methyl 3-cyanobutanoate (PubChem CID 112509968) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (2-methoxyphenyl)methyl 3-cyanobutanoate.

Molecular Properties

Compound Name(2-methoxyphenyl)methyl 3-cyanobutanoate
PubChem CID112509968
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(2-methoxyphenyl)methyl 3-cyanobutanoate
SMILESCOc1ccccc1COC(=O)CC(C)C#N
InChIInChI=1S/C13H15NO3/c1-10(8-14)7-13(15)17-9-11-5-3-4-6-12(11)16-2/h3-6,10H,7,9H2,1-2H3
InChIKeyGAIPHVYKNQFTQP-UHFFFAOYSA-N
XLogP2.29
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2-methoxyphenyl)methyl 3-cyanobutanoate 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

(2-methoxyphenyl)methyl 2-[[1-[(2-methoxyphenyl)methoxy]-1-oxopropan-2-yl]disulfanyl]propanoate
CID 22418608
(2-methoxyphenyl)methyl 2-methylpentanoate
CID 78842249
(2-methoxyphenyl)methyl 2-(4-methoxyphenyl)acetate
CID 78760060
(2-methoxyphenyl)methyl 2-tert-butylsulfanylacetate
CID 84603147
2-(2-methoxyphenyl)acetyl cyanide
CID 89033062
(2-methoxyphenyl)methyl 4-hydroxybenzoate
CID 7777293
N'-[2-(2-methoxyphenyl)acetyl]-3-methylbutanehydrazide
CID 46653047
ethyl 3-cyano-3-(2-methoxyphenyl)propanoate
CID 112508157
1-O-heptyl 4-O-[(2-methoxyphenyl)methyl] butanedioate
CID 91715717
1-O-ethyl 2-O-[(2-methoxyphenyl)methyl] benzene-1,2-dicarboxylate
CID 91719915
(2-cyanophenyl)methyl 2,6-dimethoxybenzoate
CID 4784820
(2-cyanophenyl)methyl 2-(5-chloro-2-methoxyphenyl)acetate
CID 8616446

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl)methyl 3-cyanobutanoate?
The IUPAC name of (2-methoxyphenyl)methyl 3-cyanobutanoate (CID 112509968) is (2-methoxyphenyl)methyl 3-cyanobutanoate.
What is the SMILES notation for (2-methoxyphenyl)methyl 3-cyanobutanoate?
The canonical SMILES for (2-methoxyphenyl)methyl 3-cyanobutanoate is COc1ccccc1COC(=O)CC(C)C#N.
What is the InChIKey of (2-methoxyphenyl)methyl 3-cyanobutanoate?
The InChIKey is GAIPHVYKNQFTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-10(8-14)7-13(15)17-9-11-5-3-4-6-12(11)16-2/h3-6,10H,7,9H2,1-2H3.
What are the key properties of (2-methoxyphenyl)methyl 3-cyanobutanoate?
(2-methoxyphenyl)methyl 3-cyanobutanoate has a molecular weight of 233.27 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl)methyl 3-cyanobutanoate is sourced from PubChem (CID 112509968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).