(2-chloro-4-cyano-6-ethoxyphenyl) 3,5-dimethoxybenzoate

C18H16ClNO5 — CID 8624290

IUPAC(2-chloro-4-cyano-6-ethoxyphenyl) 3,5-dimethoxybenzoate
SMILESCCOc1cc(C#N)cc(Cl)c1OC(=O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C18H16ClNO5/c1-4-24-16-6-11(10-20)5-15(19)17(16)25-18(21)12-7-13(22-2)9-14(8-12)23-3/h5-9H,4H2,1-3H3
InChIKeyATZJICRKTBTDFQ-UHFFFAOYSA-N
MW361.78 g/mol
LogP3.85
Rot. Bonds6

About (2-chloro-4-cyano-6-ethoxyphenyl) 3,5-dimethoxybenzoate

(2-chloro-4-cyano-6-ethoxyphenyl) 3,5-dimethoxybenzoate (PubChem CID 8624290) has the molecular formula C18H16ClNO5 and a molecular weight of 361.78 g/mol. Its IUPAC name is (2-chloro-4-cyano-6-ethoxyphenyl) 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name(2-chloro-4-cyano-6-ethoxyphenyl) 3,5-dimethoxybenzoate
PubChem CID8624290
Molecular FormulaC18H16ClNO5
Molecular Weight361.78 g/mol
Exact Mass361.07
IUPAC Name(2-chloro-4-cyano-6-ethoxyphenyl) 3,5-dimethoxybenzoate
SMILESCCOc1cc(C#N)cc(Cl)c1OC(=O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C18H16ClNO5/c1-4-24-16-6-11(10-20)5-15(19)17(16)25-18(21)12-7-13(22-2)9-14(8-12)23-3/h5-9H,4H2,1-3H3
InChIKeyATZJICRKTBTDFQ-UHFFFAOYSA-N
XLogP3.85
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.78
LogP ≤ 53.85
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) 4-fluorobenzoate
CID 8624270
(2-chloro-4-cyano-6-ethoxyphenyl) 3-(difluoromethoxy)-4-methoxybenzoate
CID 55757496
(4-cyano-2-ethoxyphenyl) 3,5-dimethoxybenzoate
CID 8799982
(2-chloro-4-cyano-6-methoxyphenyl) 3-methoxybenzoate
CID 8802223
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 8624286
(2-chloro-4-cyano-6-ethoxyphenyl) (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8624303
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2-chlorophenoxy)acetate
CID 8624320
(2-chloro-4-cyano-6-ethoxyphenyl) 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55669197
(2-chloro-4-cyano-6-ethoxyphenyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 30870990
(2-bromo-4-cyano-6-ethoxyphenyl) 3,5-difluorobenzoate
CID 8698909
(2-chloro-4-cyano-6-ethoxyphenyl) 4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 55597520
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2,6-dimethylphenoxy)acetate
CID 30870537

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyano-6-ethoxyphenyl) 3,5-dimethoxybenzoate?
The IUPAC name of (2-chloro-4-cyano-6-ethoxyphenyl) 3,5-dimethoxybenzoate (CID 8624290) is (2-chloro-4-cyano-6-ethoxyphenyl) 3,5-dimethoxybenzoate.
What is the SMILES notation for (2-chloro-4-cyano-6-ethoxyphenyl) 3,5-dimethoxybenzoate?
The canonical SMILES for (2-chloro-4-cyano-6-ethoxyphenyl) 3,5-dimethoxybenzoate is CCOc1cc(C#N)cc(Cl)c1OC(=O)c1cc(OC)cc(OC)c1.
What is the InChIKey of (2-chloro-4-cyano-6-ethoxyphenyl) 3,5-dimethoxybenzoate?
The InChIKey is ATZJICRKTBTDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO5/c1-4-24-16-6-11(10-20)5-15(19)17(16)25-18(21)12-7-13(22-2)9-14(8-12)23-3/h5-9H,4H2,1-3H3.
What are the key properties of (2-chloro-4-cyano-6-ethoxyphenyl) 3,5-dimethoxybenzoate?
(2-chloro-4-cyano-6-ethoxyphenyl) 3,5-dimethoxybenzoate has a molecular weight of 361.78 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyano-6-ethoxyphenyl) 3,5-dimethoxybenzoate is sourced from PubChem (CID 8624290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).