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

C19H19NO4 — CID 8799792

IUPAC(4-cyano-2-ethoxyphenyl) 3-(4-methoxyphenyl)propanoate
SMILESCCOc1cc(C#N)ccc1OC(=O)CCc1ccc(OC)cc1
InChIInChI=1S/C19H19NO4/c1-3-23-18-12-15(13-20)6-10-17(18)24-19(21)11-7-14-4-8-16(22-2)9-5-14/h4-6,8-10,12H,3,7,11H2,1-2H3
InChIKeyMTYNCNXPTCSKIL-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.50
Rot. Bonds7

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

(4-cyano-2-ethoxyphenyl) 3-(4-methoxyphenyl)propanoate (PubChem CID 8799792) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is (4-cyano-2-ethoxyphenyl) 3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Name(4-cyano-2-ethoxyphenyl) 3-(4-methoxyphenyl)propanoate
PubChem CID8799792
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name(4-cyano-2-ethoxyphenyl) 3-(4-methoxyphenyl)propanoate
SMILESCCOc1cc(C#N)ccc1OC(=O)CCc1ccc(OC)cc1
InChIInChI=1S/C19H19NO4/c1-3-23-18-12-15(13-20)6-10-17(18)24-19(21)11-7-14-4-8-16(22-2)9-5-14/h4-6,8-10,12H,3,7,11H2,1-2H3
InChIKeyMTYNCNXPTCSKIL-UHFFFAOYSA-N
XLogP3.50
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
(2-ethoxyphenyl) 3-(4-methoxyphenyl)propanoate
CID 19221084
(4-cyano-2-ethoxyphenyl) 3,5-dimethoxybenzoate
CID 8799982
(2-methoxyphenyl) 3-(4-cyanophenyl)propanoate
CID 41484194
(4-cyano-2-ethoxyphenyl) 2-(4-chlorophenyl)acetate
CID 8799991
(4-cyano-2-ethoxyphenyl) 2-(3,4-dimethylphenyl)acetate
CID 8799809
(4-cyano-2-ethoxyphenyl) 2-(4-phenylmethoxyphenoxy)acetate
CID 8800134
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 3-(4-methoxyphenyl)propanoate
CID 19229339
(4-cyano-2-methoxyphenyl) 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 26892017
(2-chloro-4-cyanophenyl) 3-(4-chlorophenyl)propanoate
CID 16575045
(4-cyano-2-ethoxyphenyl) 5-bromofuran-2-carboxylate
CID 47098625
3-ethoxy-4-[2-oxo-2-(4-propylphenyl)ethoxy]benzonitrile
CID 112784032

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-ethoxyphenyl) 3-(4-methoxyphenyl)propanoate?
The IUPAC name of (4-cyano-2-ethoxyphenyl) 3-(4-methoxyphenyl)propanoate (CID 8799792) is (4-cyano-2-ethoxyphenyl) 3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for (4-cyano-2-ethoxyphenyl) 3-(4-methoxyphenyl)propanoate?
The canonical SMILES for (4-cyano-2-ethoxyphenyl) 3-(4-methoxyphenyl)propanoate is CCOc1cc(C#N)ccc1OC(=O)CCc1ccc(OC)cc1.
What is the InChIKey of (4-cyano-2-ethoxyphenyl) 3-(4-methoxyphenyl)propanoate?
The InChIKey is MTYNCNXPTCSKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-3-23-18-12-15(13-20)6-10-17(18)24-19(21)11-7-14-4-8-16(22-2)9-5-14/h4-6,8-10,12H,3,7,11H2,1-2H3.
What are the key properties of (4-cyano-2-ethoxyphenyl) 3-(4-methoxyphenyl)propanoate?
(4-cyano-2-ethoxyphenyl) 3-(4-methoxyphenyl)propanoate has a molecular weight of 325.36 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-ethoxyphenyl) 3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 8799792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).