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

C20H20ClNO6 — CID 8624286

IUPAC(2-chloro-4-cyano-6-ethoxyphenyl) 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCCOc1cc(C#N)cc(Cl)c1OC(=O)Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H20ClNO6/c1-5-27-17-9-13(11-22)6-14(21)19(17)28-18(23)10-12-7-15(24-2)20(26-4)16(8-12)25-3/h6-9H,5,10H2,1-4H3
InChIKeyCTSPJDCYZUBRES-UHFFFAOYSA-N
MW405.83 g/mol
LogP3.78
Rot. Bonds8

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

(2-chloro-4-cyano-6-ethoxyphenyl) 2-(3,4,5-trimethoxyphenyl)acetate (PubChem CID 8624286) has the molecular formula C20H20ClNO6 and a molecular weight of 405.83 g/mol. Its IUPAC name is (2-chloro-4-cyano-6-ethoxyphenyl) 2-(3,4,5-trimethoxyphenyl)acetate.

Molecular Properties

Compound Name(2-chloro-4-cyano-6-ethoxyphenyl) 2-(3,4,5-trimethoxyphenyl)acetate
PubChem CID8624286
Molecular FormulaC20H20ClNO6
Molecular Weight405.83 g/mol
Exact Mass405.10
IUPAC Name(2-chloro-4-cyano-6-ethoxyphenyl) 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCCOc1cc(C#N)cc(Cl)c1OC(=O)Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H20ClNO6/c1-5-27-17-9-13(11-22)6-14(21)19(17)28-18(23)10-12-7-15(24-2)20(26-4)16(8-12)25-3/h6-9H,5,10H2,1-4H3
InChIKeyCTSPJDCYZUBRES-UHFFFAOYSA-N
XLogP3.78
TPSA87.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.83
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-4-cyano-6-methoxyphenyl) 2-(3,4-dimethylphenyl)acetate
CID 8802146
(2-chloro-4-cyano-6-ethoxyphenyl) 2-[4-(difluoromethoxy)phenyl]acetate
CID 33181839
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2-fluorophenyl)acetate
CID 8624307
(2-chloro-4-cyano-6-ethoxyphenyl) 3,5-dimethoxybenzoate
CID 8624290
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2-chlorophenoxy)acetate
CID 8624320
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2,6-dimethylphenoxy)acetate
CID 30870537
(2-chloro-4-cyano-6-methoxyphenyl) 2-(2-chloro-6-fluorophenyl)acetate
CID 8802243
(2-chloro-4-cyano-6-ethoxyphenyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 30870990
(2-chloro-4-cyano-6-ethoxyphenyl) 3-(difluoromethoxy)-4-methoxybenzoate
CID 55757496
(2-chloro-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate
CID 8624270
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate
CID 56531959
(2-chloro-4-cyano-6-ethoxyphenyl) (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8624303

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyano-6-ethoxyphenyl) 2-(3,4,5-trimethoxyphenyl)acetate?
The IUPAC name of (2-chloro-4-cyano-6-ethoxyphenyl) 2-(3,4,5-trimethoxyphenyl)acetate (CID 8624286) is (2-chloro-4-cyano-6-ethoxyphenyl) 2-(3,4,5-trimethoxyphenyl)acetate.
What is the SMILES notation for (2-chloro-4-cyano-6-ethoxyphenyl) 2-(3,4,5-trimethoxyphenyl)acetate?
The canonical SMILES for (2-chloro-4-cyano-6-ethoxyphenyl) 2-(3,4,5-trimethoxyphenyl)acetate is CCOc1cc(C#N)cc(Cl)c1OC(=O)Cc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (2-chloro-4-cyano-6-ethoxyphenyl) 2-(3,4,5-trimethoxyphenyl)acetate?
The InChIKey is CTSPJDCYZUBRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO6/c1-5-27-17-9-13(11-22)6-14(21)19(17)28-18(23)10-12-7-15(24-2)20(26-4)16(8-12)25-3/h6-9H,5,10H2,1-4H3.
What are the key properties of (2-chloro-4-cyano-6-ethoxyphenyl) 2-(3,4,5-trimethoxyphenyl)acetate?
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(3,4,5-trimethoxyphenyl)acetate has a molecular weight of 405.83 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyano-6-ethoxyphenyl) 2-(3,4,5-trimethoxyphenyl)acetate is sourced from PubChem (CID 8624286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).