(4-cyano-2-ethoxyphenyl) 3,5-dimethoxybenzoate

C18H17NO5 — CID 8799982

IUPAC(4-cyano-2-ethoxyphenyl) 3,5-dimethoxybenzoate
SMILESCCOc1cc(C#N)ccc1OC(=O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C18H17NO5/c1-4-23-17-7-12(11-19)5-6-16(17)24-18(20)13-8-14(21-2)10-15(9-13)22-3/h5-10H,4H2,1-3H3
InChIKeyLUQJKZLJNFPDNN-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.19
Rot. Bonds6

About (4-cyano-2-ethoxyphenyl) 3,5-dimethoxybenzoate

(4-cyano-2-ethoxyphenyl) 3,5-dimethoxybenzoate (PubChem CID 8799982) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is (4-cyano-2-ethoxyphenyl) 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name(4-cyano-2-ethoxyphenyl) 3,5-dimethoxybenzoate
PubChem CID8799982
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name(4-cyano-2-ethoxyphenyl) 3,5-dimethoxybenzoate
SMILESCCOc1cc(C#N)ccc1OC(=O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C18H17NO5/c1-4-23-17-7-12(11-19)5-6-16(17)24-18(20)13-8-14(21-2)10-15(9-13)22-3/h5-10H,4H2,1-3H3
InChIKeyLUQJKZLJNFPDNN-UHFFFAOYSA-N
XLogP3.19
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-4-cyano-6-ethoxyphenyl) 3,5-dimethoxybenzoate
CID 8624290
(4-cyano-2-ethoxyphenyl) 3-methylbenzoate
CID 2974964
(4-cyano-2-ethoxyphenyl) 3-(4-methoxyphenyl)propanoate
CID 8799792
(4-cyano-2-methoxyphenyl) 3,5-dimethylbenzoate
CID 2715594
(4-cyano-2-ethoxyphenyl) 4-(diethylsulfamoyl)benzoate
CID 8800071
[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-2-ethoxyphenyl] 3,5-dimethoxybenzoate
CID 4578053
(4-cyano-2-ethoxyphenyl) 5-bromofuran-2-carboxylate
CID 47098625
(4-cyano-2-ethoxyphenyl) 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate
CID 55336527
(4-cyano-2-ethoxyphenyl) 2-(4-chlorophenyl)acetate
CID 8799991
(4-cyano-2-ethoxyphenyl) 2-bromo-4-fluorobenzoate
CID 55387822
(4-cyano-2-ethoxyphenyl) 5-bromo-3-methylfuran-2-carboxylate
CID 55774223
(4-cyano-2-ethoxyphenyl) 2-(3,4-dimethylphenyl)acetate
CID 8799809

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-ethoxyphenyl) 3,5-dimethoxybenzoate?
The IUPAC name of (4-cyano-2-ethoxyphenyl) 3,5-dimethoxybenzoate (CID 8799982) is (4-cyano-2-ethoxyphenyl) 3,5-dimethoxybenzoate.
What is the SMILES notation for (4-cyano-2-ethoxyphenyl) 3,5-dimethoxybenzoate?
The canonical SMILES for (4-cyano-2-ethoxyphenyl) 3,5-dimethoxybenzoate is CCOc1cc(C#N)ccc1OC(=O)c1cc(OC)cc(OC)c1.
What is the InChIKey of (4-cyano-2-ethoxyphenyl) 3,5-dimethoxybenzoate?
The InChIKey is LUQJKZLJNFPDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-4-23-17-7-12(11-19)5-6-16(17)24-18(20)13-8-14(21-2)10-15(9-13)22-3/h5-10H,4H2,1-3H3.
What are the key properties of (4-cyano-2-ethoxyphenyl) 3,5-dimethoxybenzoate?
(4-cyano-2-ethoxyphenyl) 3,5-dimethoxybenzoate has a molecular weight of 327.34 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-ethoxyphenyl) 3,5-dimethoxybenzoate is sourced from PubChem (CID 8799982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).