(4-cyano-2-methoxyphenyl) 3-(4-methylphenyl)propanoate

C18H17NO3 — CID 51277764

IUPAC(4-cyano-2-methoxyphenyl) 3-(4-methylphenyl)propanoate
SMILESCOc1cc(C#N)ccc1OC(=O)CCc1ccc(C)cc1
InChIInChI=1S/C18H17NO3/c1-13-3-5-14(6-4-13)8-10-18(20)22-16-9-7-15(12-19)11-17(16)21-2/h3-7,9,11H,8,10H2,1-2H3
InChIKeyXOAGMQZBINYCOY-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.41
Rot. Bonds5

About (4-cyano-2-methoxyphenyl) 3-(4-methylphenyl)propanoate

(4-cyano-2-methoxyphenyl) 3-(4-methylphenyl)propanoate (PubChem CID 51277764) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is (4-cyano-2-methoxyphenyl) 3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Name(4-cyano-2-methoxyphenyl) 3-(4-methylphenyl)propanoate
PubChem CID51277764
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name(4-cyano-2-methoxyphenyl) 3-(4-methylphenyl)propanoate
SMILESCOc1cc(C#N)ccc1OC(=O)CCc1ccc(C)cc1
InChIInChI=1S/C18H17NO3/c1-13-3-5-14(6-4-13)8-10-18(20)22-16-9-7-15(12-19)11-17(16)21-2/h3-7,9,11H,8,10H2,1-2H3
InChIKeyXOAGMQZBINYCOY-UHFFFAOYSA-N
XLogP3.41
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-cyano-2-methoxyphenyl) 3-(4-methylphenyl)propanoate 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) 3-(4-cyanophenyl)propanoate
CID 41484194
(4-ethyl-2-methoxyphenyl) 3-(4-methylphenyl)propanoate
CID 176892680
(4-cyano-2-ethoxyphenyl) 3-(4-methoxyphenyl)propanoate
CID 8799792
(4-cyano-2-methoxyphenyl) 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 26892017
ethyl (E)-2-cyano-3-[3-methoxy-4-[3-(4-methylphenyl)propanoyloxy]phenyl]prop-2-enoate
CID 19220606
(4-cyano-2-methoxyphenyl) 3,5-dimethylbenzoate
CID 2715594
[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-(4-methylphenyl)propanoate
CID 39114719
(2-chloro-4-cyanophenyl) 3-(4-chlorophenyl)propanoate
CID 16575045
3-(4-cyanophenyl)-N-(2-methoxy-5-methylphenyl)propanamide
CID 41485539
methyl 3-[4-[2-(3-cyanophenyl)ethynyl]phenyl]propanoate
CID 67072629
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-methylphenyl)propanoate
CID 19220605
(4-cyano-2-methoxyphenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 27674976

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-methoxyphenyl) 3-(4-methylphenyl)propanoate?
The IUPAC name of (4-cyano-2-methoxyphenyl) 3-(4-methylphenyl)propanoate (CID 51277764) is (4-cyano-2-methoxyphenyl) 3-(4-methylphenyl)propanoate.
What is the SMILES notation for (4-cyano-2-methoxyphenyl) 3-(4-methylphenyl)propanoate?
The canonical SMILES for (4-cyano-2-methoxyphenyl) 3-(4-methylphenyl)propanoate is COc1cc(C#N)ccc1OC(=O)CCc1ccc(C)cc1.
What is the InChIKey of (4-cyano-2-methoxyphenyl) 3-(4-methylphenyl)propanoate?
The InChIKey is XOAGMQZBINYCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-13-3-5-14(6-4-13)8-10-18(20)22-16-9-7-15(12-19)11-17(16)21-2/h3-7,9,11H,8,10H2,1-2H3.
What are the key properties of (4-cyano-2-methoxyphenyl) 3-(4-methylphenyl)propanoate?
(4-cyano-2-methoxyphenyl) 3-(4-methylphenyl)propanoate has a molecular weight of 295.34 g/mol, XLogP of 3.41, 5 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-(4-methylphenyl)propanoate is sourced from PubChem (CID 51277764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).