(2-methoxyphenyl) 3-(4-cyanophenyl)propanoate

C17H15NO3 — CID 41484194

IUPAC(2-methoxyphenyl) 3-(4-cyanophenyl)propanoate
SMILESCOc1ccccc1OC(=O)CCc1ccc(C#N)cc1
InChIInChI=1S/C17H15NO3/c1-20-15-4-2-3-5-16(15)21-17(19)11-10-13-6-8-14(12-18)9-7-13/h2-9H,10-11H2,1H3
InChIKeyQDPWTBUELWQFSI-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.11
Rot. Bonds5

About (2-methoxyphenyl) 3-(4-cyanophenyl)propanoate

(2-methoxyphenyl) 3-(4-cyanophenyl)propanoate (PubChem CID 41484194) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is (2-methoxyphenyl) 3-(4-cyanophenyl)propanoate.

Molecular Properties

Compound Name(2-methoxyphenyl) 3-(4-cyanophenyl)propanoate
PubChem CID41484194
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name(2-methoxyphenyl) 3-(4-cyanophenyl)propanoate
SMILESCOc1ccccc1OC(=O)CCc1ccc(C#N)cc1
InChIInChI=1S/C17H15NO3/c1-20-15-4-2-3-5-16(15)21-17(19)11-10-13-6-8-14(12-18)9-7-13/h2-9H,10-11H2,1H3
InChIKeyQDPWTBUELWQFSI-UHFFFAOYSA-N
XLogP3.11
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.11
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) 3-(4-methylphenyl)propanoate
CID 51277764
3-(4-cyanophenyl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylpropanamide
CID 134054649
(4-cyano-2-ethoxyphenyl) 3-(4-methoxyphenyl)propanoate
CID 8799792
methyl 3-[4-[2-(3-cyanophenyl)ethynyl]phenyl]propanoate
CID 67072629
[4-(4-cyanophenyl)phenyl] 3-phenylpropanoate
CID 3875588
(2-ethoxyphenyl) 3-(4-methoxyphenyl)propanoate
CID 19221084
(4-cyano-2-methoxyphenyl) 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 26892017
4-[2-[4-(2-methoxyphenyl)phenyl]ethyl]benzonitrile
CID 57057404
(2-chloro-4-cyanophenyl) 3-(4-chlorophenyl)propanoate
CID 16575045
(5-butyl-2-methoxyphenyl) 3-phenylpropanoate
CID 69351156
3-(4-cyanophenyl)propanoic acid;ethane
CID 143422626
3-(4-cyanophenyl)-N-(2-methoxy-5-methylphenyl)propanamide
CID 41485539

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl) 3-(4-cyanophenyl)propanoate?
The IUPAC name of (2-methoxyphenyl) 3-(4-cyanophenyl)propanoate (CID 41484194) is (2-methoxyphenyl) 3-(4-cyanophenyl)propanoate.
What is the SMILES notation for (2-methoxyphenyl) 3-(4-cyanophenyl)propanoate?
The canonical SMILES for (2-methoxyphenyl) 3-(4-cyanophenyl)propanoate is COc1ccccc1OC(=O)CCc1ccc(C#N)cc1.
What is the InChIKey of (2-methoxyphenyl) 3-(4-cyanophenyl)propanoate?
The InChIKey is QDPWTBUELWQFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-20-15-4-2-3-5-16(15)21-17(19)11-10-13-6-8-14(12-18)9-7-13/h2-9H,10-11H2,1H3.
What are the key properties of (2-methoxyphenyl) 3-(4-cyanophenyl)propanoate?
(2-methoxyphenyl) 3-(4-cyanophenyl)propanoate has a molecular weight of 281.31 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl) 3-(4-cyanophenyl)propanoate is sourced from PubChem (CID 41484194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).