(2-chloro-4-cyano-6-ethoxyphenyl) 3-(difluoromethoxy)-4-methoxybenzoate

C18H14ClF2NO5 — CID 55757496

IUPAC(2-chloro-4-cyano-6-ethoxyphenyl) 3-(difluoromethoxy)-4-methoxybenzoate
SMILESCCOc1cc(C#N)cc(Cl)c1OC(=O)c1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C18H14ClF2NO5/c1-3-25-15-7-10(9-22)6-12(19)16(15)27-17(23)11-4-5-13(24-2)14(8-11)26-18(20)21/h4-8,18H,3H2,1-2H3
InChIKeyNEJGGMWMYPKFLR-UHFFFAOYSA-N
MW397.76 g/mol
LogP4.44
Rot. Bonds7

About (2-chloro-4-cyano-6-ethoxyphenyl) 3-(difluoromethoxy)-4-methoxybenzoate

(2-chloro-4-cyano-6-ethoxyphenyl) 3-(difluoromethoxy)-4-methoxybenzoate (PubChem CID 55757496) has the molecular formula C18H14ClF2NO5 and a molecular weight of 397.76 g/mol. Its IUPAC name is (2-chloro-4-cyano-6-ethoxyphenyl) 3-(difluoromethoxy)-4-methoxybenzoate.

Molecular Properties

Compound Name(2-chloro-4-cyano-6-ethoxyphenyl) 3-(difluoromethoxy)-4-methoxybenzoate
PubChem CID55757496
Molecular FormulaC18H14ClF2NO5
Molecular Weight397.76 g/mol
Exact Mass397.05
IUPAC Name(2-chloro-4-cyano-6-ethoxyphenyl) 3-(difluoromethoxy)-4-methoxybenzoate
SMILESCCOc1cc(C#N)cc(Cl)c1OC(=O)c1ccc(OC)c(OC(F)F)c1
InChIInChI=1S/C18H14ClF2NO5/c1-3-25-15-7-10(9-22)6-12(19)16(15)27-17(23)11-4-5-13(24-2)14(8-11)26-18(20)21/h4-8,18H,3H2,1-2H3
InChIKeyNEJGGMWMYPKFLR-UHFFFAOYSA-N
XLogP4.44
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.76
LogP ≤ 54.44
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) 3,5-dimethoxybenzoate
CID 8624290
(2-chloro-4-cyano-6-ethoxyphenyl) 2-[4-(difluoromethoxy)phenyl]acetate
CID 33181839
(2-chloro-4-cyano-6-ethoxyphenyl) 4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 55597520
(2-chloro-4-cyano-6-methoxyphenyl) 3-methoxybenzoate
CID 8802223
(2-chloro-4-cyano-6-ethoxyphenyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 30870990
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 8624286
(2-chloro-4-cyano-6-ethoxyphenyl) 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55669197
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2-fluorophenyl)acetate
CID 8624307
(2-chloro-4-cyano-6-ethoxyphenyl) 4-(4-acetylpiperazin-1-yl)-3-nitrobenzoate
CID 55377146
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2-chlorophenoxy)acetate
CID 8624320
(4-cyano-2-ethoxyphenyl) 3,5-dimethoxybenzoate
CID 8799982

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyano-6-ethoxyphenyl) 3-(difluoromethoxy)-4-methoxybenzoate?
The IUPAC name of (2-chloro-4-cyano-6-ethoxyphenyl) 3-(difluoromethoxy)-4-methoxybenzoate (CID 55757496) is (2-chloro-4-cyano-6-ethoxyphenyl) 3-(difluoromethoxy)-4-methoxybenzoate.
What is the SMILES notation for (2-chloro-4-cyano-6-ethoxyphenyl) 3-(difluoromethoxy)-4-methoxybenzoate?
The canonical SMILES for (2-chloro-4-cyano-6-ethoxyphenyl) 3-(difluoromethoxy)-4-methoxybenzoate is CCOc1cc(C#N)cc(Cl)c1OC(=O)c1ccc(OC)c(OC(F)F)c1.
What is the InChIKey of (2-chloro-4-cyano-6-ethoxyphenyl) 3-(difluoromethoxy)-4-methoxybenzoate?
The InChIKey is NEJGGMWMYPKFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF2NO5/c1-3-25-15-7-10(9-22)6-12(19)16(15)27-17(23)11-4-5-13(24-2)14(8-11)26-18(20)21/h4-8,18H,3H2,1-2H3.
What are the key properties of (2-chloro-4-cyano-6-ethoxyphenyl) 3-(difluoromethoxy)-4-methoxybenzoate?
(2-chloro-4-cyano-6-ethoxyphenyl) 3-(difluoromethoxy)-4-methoxybenzoate has a molecular weight of 397.76 g/mol, XLogP of 4.44, 7 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-(difluoromethoxy)-4-methoxybenzoate is sourced from PubChem (CID 55757496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).