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

C18H17NO4 — CID 24687981

IUPAC(4-cyano-2-methoxyphenyl) 3-(2-methoxyphenyl)propanoate
SMILESCOc1ccccc1CCC(=O)Oc1ccc(C#N)cc1OC
InChIInChI=1S/C18H17NO4/c1-21-15-6-4-3-5-14(15)8-10-18(20)23-16-9-7-13(12-19)11-17(16)22-2/h3-7,9,11H,8,10H2,1-2H3
InChIKeyLLIDWFQCDOJBJT-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.11
Rot. Bonds6

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

(4-cyano-2-methoxyphenyl) 3-(2-methoxyphenyl)propanoate (PubChem CID 24687981) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is (4-cyano-2-methoxyphenyl) 3-(2-methoxyphenyl)propanoate.

Molecular Properties

Compound Name(4-cyano-2-methoxyphenyl) 3-(2-methoxyphenyl)propanoate
PubChem CID24687981
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name(4-cyano-2-methoxyphenyl) 3-(2-methoxyphenyl)propanoate
SMILESCOc1ccccc1CCC(=O)Oc1ccc(C#N)cc1OC
InChIInChI=1S/C18H17NO4/c1-21-15-6-4-3-5-14(15)8-10-18(20)23-16-9-7-13(12-19)11-17(16)22-2/h3-7,9,11H,8,10H2,1-2H3
InChIKeyLLIDWFQCDOJBJT-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-methoxyphenyl) 3-(2-methoxyphenyl)propanoate?
The IUPAC name of (4-cyano-2-methoxyphenyl) 3-(2-methoxyphenyl)propanoate (CID 24687981) is (4-cyano-2-methoxyphenyl) 3-(2-methoxyphenyl)propanoate.
What is the SMILES notation for (4-cyano-2-methoxyphenyl) 3-(2-methoxyphenyl)propanoate?
The canonical SMILES for (4-cyano-2-methoxyphenyl) 3-(2-methoxyphenyl)propanoate is COc1ccccc1CCC(=O)Oc1ccc(C#N)cc1OC.
What is the InChIKey of (4-cyano-2-methoxyphenyl) 3-(2-methoxyphenyl)propanoate?
The InChIKey is LLIDWFQCDOJBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-21-15-6-4-3-5-14(15)8-10-18(20)23-16-9-7-13(12-19)11-17(16)22-2/h3-7,9,11H,8,10H2,1-2H3.
What are the key properties of (4-cyano-2-methoxyphenyl) 3-(2-methoxyphenyl)propanoate?
(4-cyano-2-methoxyphenyl) 3-(2-methoxyphenyl)propanoate has a molecular weight of 311.34 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-methoxyphenyl) 3-(2-methoxyphenyl)propanoate is sourced from PubChem (CID 24687981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).