(2-chloro-4-cyano-6-methoxyphenyl) 2-(2-chloro-6-fluorophenyl)acetate

C16H10Cl2FNO3 — CID 8802243

IUPAC(2-chloro-4-cyano-6-methoxyphenyl) 2-(2-chloro-6-fluorophenyl)acetate
SMILESCOc1cc(C#N)cc(Cl)c1OC(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C16H10Cl2FNO3/c1-22-14-6-9(8-20)5-12(18)16(14)23-15(21)7-10-11(17)3-2-4-13(10)19/h2-6H,7H2,1H3
InChIKeyDAHVTNRRBJZSEQ-UHFFFAOYSA-N
MW354.16 g/mol
LogP4.16
Rot. Bonds4

About (2-chloro-4-cyano-6-methoxyphenyl) 2-(2-chloro-6-fluorophenyl)acetate

(2-chloro-4-cyano-6-methoxyphenyl) 2-(2-chloro-6-fluorophenyl)acetate (PubChem CID 8802243) has the molecular formula C16H10Cl2FNO3 and a molecular weight of 354.16 g/mol. Its IUPAC name is (2-chloro-4-cyano-6-methoxyphenyl) 2-(2-chloro-6-fluorophenyl)acetate.

Molecular Properties

Compound Name(2-chloro-4-cyano-6-methoxyphenyl) 2-(2-chloro-6-fluorophenyl)acetate
PubChem CID8802243
Molecular FormulaC16H10Cl2FNO3
Molecular Weight354.16 g/mol
Exact Mass353.00
IUPAC Name(2-chloro-4-cyano-6-methoxyphenyl) 2-(2-chloro-6-fluorophenyl)acetate
SMILESCOc1cc(C#N)cc(Cl)c1OC(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C16H10Cl2FNO3/c1-22-14-6-9(8-20)5-12(18)16(14)23-15(21)7-10-11(17)3-2-4-13(10)19/h2-6H,7H2,1H3
InChIKeyDAHVTNRRBJZSEQ-UHFFFAOYSA-N
XLogP4.16
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 54.16
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

(2-chloro-4-cyano-6-methoxyphenyl) 2-(3,4-dimethylphenyl)acetate
CID 8802146
(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-methoxyphenyl) 3-methoxybenzoate
CID 8802223
methyl 2-(2-chloro-4-cyano-6-fluorophenyl)acetate
CID 171028383
3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxybenzonitrile
CID 22682990
(4-cyano-2-ethoxyphenyl) 2-(2,6-dichlorophenyl)acetate
CID 8800013
(2-chloro-4-cyano-6-methoxyphenyl) (E)-3-phenylprop-2-enoate
CID 8802191
2-(2-chloro-6-fluorophenyl)-1-(3,4-dimethoxyphenyl)ethanone
CID 43160866
(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
3-chloro-4-[(3-fluoro-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile
CID 7893328

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyano-6-methoxyphenyl) 2-(2-chloro-6-fluorophenyl)acetate?
The IUPAC name of (2-chloro-4-cyano-6-methoxyphenyl) 2-(2-chloro-6-fluorophenyl)acetate (CID 8802243) is (2-chloro-4-cyano-6-methoxyphenyl) 2-(2-chloro-6-fluorophenyl)acetate.
What is the SMILES notation for (2-chloro-4-cyano-6-methoxyphenyl) 2-(2-chloro-6-fluorophenyl)acetate?
The canonical SMILES for (2-chloro-4-cyano-6-methoxyphenyl) 2-(2-chloro-6-fluorophenyl)acetate is COc1cc(C#N)cc(Cl)c1OC(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of (2-chloro-4-cyano-6-methoxyphenyl) 2-(2-chloro-6-fluorophenyl)acetate?
The InChIKey is DAHVTNRRBJZSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2FNO3/c1-22-14-6-9(8-20)5-12(18)16(14)23-15(21)7-10-11(17)3-2-4-13(10)19/h2-6H,7H2,1H3.
What are the key properties of (2-chloro-4-cyano-6-methoxyphenyl) 2-(2-chloro-6-fluorophenyl)acetate?
(2-chloro-4-cyano-6-methoxyphenyl) 2-(2-chloro-6-fluorophenyl)acetate has a molecular weight of 354.16 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyano-6-methoxyphenyl) 2-(2-chloro-6-fluorophenyl)acetate is sourced from PubChem (CID 8802243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).