(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2,6-dimethylphenoxy)acetate

C19H18ClNO4 — CID 30870537

IUPAC(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2,6-dimethylphenoxy)acetate
SMILESCCOc1cc(C#N)cc(Cl)c1OC(=O)COc1c(C)cccc1C
InChIInChI=1S/C19H18ClNO4/c1-4-23-16-9-14(10-21)8-15(20)19(16)25-17(22)11-24-18-12(2)6-5-7-13(18)3/h5-9H,4,11H2,1-3H3
InChIKeyLVGDQZFPJIGWRN-UHFFFAOYSA-N
MW359.81 g/mol
LogP4.21
Rot. Bonds6

About (2-chloro-4-cyano-6-ethoxyphenyl) 2-(2,6-dimethylphenoxy)acetate

(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2,6-dimethylphenoxy)acetate (PubChem CID 30870537) has the molecular formula C19H18ClNO4 and a molecular weight of 359.81 g/mol. Its IUPAC name is (2-chloro-4-cyano-6-ethoxyphenyl) 2-(2,6-dimethylphenoxy)acetate.

Molecular Properties

Compound Name(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2,6-dimethylphenoxy)acetate
PubChem CID30870537
Molecular FormulaC19H18ClNO4
Molecular Weight359.81 g/mol
Exact Mass359.09
IUPAC Name(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2,6-dimethylphenoxy)acetate
SMILESCCOc1cc(C#N)cc(Cl)c1OC(=O)COc1c(C)cccc1C
InChIInChI=1S/C19H18ClNO4/c1-4-23-16-9-14(10-21)8-15(20)19(16)25-17(22)11-24-18-12(2)6-5-7-13(18)3/h5-9H,4,11H2,1-3H3
InChIKeyLVGDQZFPJIGWRN-UHFFFAOYSA-N
XLogP4.21
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 54.21
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

(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2-chlorophenoxy)acetate
CID 8624320
(2-chloro-4-cyano-6-ethoxyphenyl) 3-[(2-methylbenzoyl)amino]propanoate
CID 37006827
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2-fluorophenyl)acetate
CID 8624307
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 8624286
(2-chloro-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate
CID 8624270
(2-bromo-4-cyano-6-ethoxyphenyl) 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 24524803
(2-chloro-4-cyano-6-ethoxyphenyl) 3,5-dimethoxybenzoate
CID 8624290
3-chloro-5-ethoxy-4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile
CID 22686794
(2-chloro-4-cyano-6-ethoxyphenyl) 2-[4-(difluoromethoxy)phenyl]acetate
CID 33181839
(2-chloro-4-cyano-6-ethoxyphenyl) (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8624303
(2-chloro-4-cyano-6-ethoxyphenyl) 1,3-benzodioxole-4-carboxylate
CID 55966784
(2-chloro-4-cyano-6-ethoxyphenyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 30870990

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyano-6-ethoxyphenyl) 2-(2,6-dimethylphenoxy)acetate?
The IUPAC name of (2-chloro-4-cyano-6-ethoxyphenyl) 2-(2,6-dimethylphenoxy)acetate (CID 30870537) is (2-chloro-4-cyano-6-ethoxyphenyl) 2-(2,6-dimethylphenoxy)acetate.
What is the SMILES notation for (2-chloro-4-cyano-6-ethoxyphenyl) 2-(2,6-dimethylphenoxy)acetate?
The canonical SMILES for (2-chloro-4-cyano-6-ethoxyphenyl) 2-(2,6-dimethylphenoxy)acetate is CCOc1cc(C#N)cc(Cl)c1OC(=O)COc1c(C)cccc1C.
What is the InChIKey of (2-chloro-4-cyano-6-ethoxyphenyl) 2-(2,6-dimethylphenoxy)acetate?
The InChIKey is LVGDQZFPJIGWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO4/c1-4-23-16-9-14(10-21)8-15(20)19(16)25-17(22)11-24-18-12(2)6-5-7-13(18)3/h5-9H,4,11H2,1-3H3.
What are the key properties of (2-chloro-4-cyano-6-ethoxyphenyl) 2-(2,6-dimethylphenoxy)acetate?
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2,6-dimethylphenoxy)acetate has a molecular weight of 359.81 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyano-6-ethoxyphenyl) 2-(2,6-dimethylphenoxy)acetate is sourced from PubChem (CID 30870537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).