(4-cyano-2-ethoxyphenyl) 2-(2,6-dichlorophenyl)acetate

C17H13Cl2NO3 — CID 8800013

IUPAC(4-cyano-2-ethoxyphenyl) 2-(2,6-dichlorophenyl)acetate
SMILESCCOc1cc(C#N)ccc1OC(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C17H13Cl2NO3/c1-2-22-16-8-11(10-20)6-7-15(16)23-17(21)9-12-13(18)4-3-5-14(12)19/h3-8H,2,9H2,1H3
InChIKeyIGSHFVHSNCIFLZ-UHFFFAOYSA-N
MW350.20 g/mol
LogP4.41
Rot. Bonds5

About (4-cyano-2-ethoxyphenyl) 2-(2,6-dichlorophenyl)acetate

(4-cyano-2-ethoxyphenyl) 2-(2,6-dichlorophenyl)acetate (PubChem CID 8800013) has the molecular formula C17H13Cl2NO3 and a molecular weight of 350.20 g/mol. Its IUPAC name is (4-cyano-2-ethoxyphenyl) 2-(2,6-dichlorophenyl)acetate.

Molecular Properties

Compound Name(4-cyano-2-ethoxyphenyl) 2-(2,6-dichlorophenyl)acetate
PubChem CID8800013
Molecular FormulaC17H13Cl2NO3
Molecular Weight350.20 g/mol
Exact Mass349.03
IUPAC Name(4-cyano-2-ethoxyphenyl) 2-(2,6-dichlorophenyl)acetate
SMILESCCOc1cc(C#N)ccc1OC(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C17H13Cl2NO3/c1-2-22-16-8-11(10-20)6-7-15(16)23-17(21)9-12-13(18)4-3-5-14(12)19/h3-8H,2,9H2,1H3
InChIKeyIGSHFVHSNCIFLZ-UHFFFAOYSA-N
XLogP4.41
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-2-ethoxyphenyl) 2-(4-chlorophenyl)acetate
CID 8799991
(4-cyano-2-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate
CID 8800017
(4-cyano-2-ethoxyphenyl) 2-(3,4-dimethylphenyl)acetate
CID 8799809
N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-cyano-2-ethoxyphenoxy)-N-methylacetamide
CID 38551566
(4-cyano-2-ethoxyphenyl) 3-methylbenzoate
CID 2974964
4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxybenzonitrile
CID 2985466
(4-cyano-2-ethoxyphenyl) 2-(4-phenylmethoxyphenoxy)acetate
CID 8800134
(4-cyano-2-ethoxyphenyl) 5-bromofuran-2-carboxylate
CID 47098625
(4-cyano-2-ethoxyphenyl) 3-(4-methoxyphenyl)propanoate
CID 8799792
methyl 4-[2-(2,6-dichlorophenyl)acetyl]oxy-3-methoxybenzoate
CID 8840295
(4-cyano-2-ethoxyphenyl) 3,5-dimethoxybenzoate
CID 8799982
(2-chloro-4-cyano-6-methoxyphenyl) 2-(2-chloro-6-fluorophenyl)acetate
CID 8802243

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-ethoxyphenyl) 2-(2,6-dichlorophenyl)acetate?
The IUPAC name of (4-cyano-2-ethoxyphenyl) 2-(2,6-dichlorophenyl)acetate (CID 8800013) is (4-cyano-2-ethoxyphenyl) 2-(2,6-dichlorophenyl)acetate.
What is the SMILES notation for (4-cyano-2-ethoxyphenyl) 2-(2,6-dichlorophenyl)acetate?
The canonical SMILES for (4-cyano-2-ethoxyphenyl) 2-(2,6-dichlorophenyl)acetate is CCOc1cc(C#N)ccc1OC(=O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of (4-cyano-2-ethoxyphenyl) 2-(2,6-dichlorophenyl)acetate?
The InChIKey is IGSHFVHSNCIFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2NO3/c1-2-22-16-8-11(10-20)6-7-15(16)23-17(21)9-12-13(18)4-3-5-14(12)19/h3-8H,2,9H2,1H3.
What are the key properties of (4-cyano-2-ethoxyphenyl) 2-(2,6-dichlorophenyl)acetate?
(4-cyano-2-ethoxyphenyl) 2-(2,6-dichlorophenyl)acetate has a molecular weight of 350.20 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-ethoxyphenyl) 2-(2,6-dichlorophenyl)acetate is sourced from PubChem (CID 8800013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).