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

C17H13ClFNO3 — CID 8624307

IUPAC(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2-fluorophenyl)acetate
SMILESCCOc1cc(C#N)cc(Cl)c1OC(=O)Cc1ccccc1F
InChIInChI=1S/C17H13ClFNO3/c1-2-22-15-8-11(10-20)7-13(18)17(15)23-16(21)9-12-5-3-4-6-14(12)19/h3-8H,2,9H2,1H3
InChIKeyHRBQUDVIKRBRFT-UHFFFAOYSA-N
MW333.75 g/mol
LogP3.90
Rot. Bonds5

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

(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2-fluorophenyl)acetate (PubChem CID 8624307) has the molecular formula C17H13ClFNO3 and a molecular weight of 333.75 g/mol. Its IUPAC name is (2-chloro-4-cyano-6-ethoxyphenyl) 2-(2-fluorophenyl)acetate.

Molecular Properties

Compound Name(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2-fluorophenyl)acetate
PubChem CID8624307
Molecular FormulaC17H13ClFNO3
Molecular Weight333.75 g/mol
Exact Mass333.06
IUPAC Name(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2-fluorophenyl)acetate
SMILESCCOc1cc(C#N)cc(Cl)c1OC(=O)Cc1ccccc1F
InChIInChI=1S/C17H13ClFNO3/c1-2-22-15-8-11(10-20)7-13(18)17(15)23-16(21)9-12-5-3-4-6-14(12)19/h3-8H,2,9H2,1H3
InChIKeyHRBQUDVIKRBRFT-UHFFFAOYSA-N
XLogP3.90
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.75
LogP ≤ 53.90
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-ethoxyphenyl) 2-(2-chlorophenoxy)acetate
CID 8624320
(2-chloro-4-cyano-6-ethoxyphenyl) 2-[4-(difluoromethoxy)phenyl]acetate
CID 33181839
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2,6-dimethylphenoxy)acetate
CID 30870537
(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-chloro-4-cyano-6-methoxyphenyl) 2-(2-chloro-6-fluorophenyl)acetate
CID 8802243
(2-chloro-4-cyano-6-ethoxyphenyl) 3-[(2-methylbenzoyl)amino]propanoate
CID 37006827
3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxybenzonitrile
CID 22682990
(2-chloro-4-cyano-6-ethoxyphenyl) 3,5-dimethoxybenzoate
CID 8624290
3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile
CID 19618012
(2-chloro-4-cyano-6-ethoxyphenyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 30870990
(2-chloro-4-cyano-6-ethoxyphenyl) 2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 55511616

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyano-6-ethoxyphenyl) 2-(2-fluorophenyl)acetate?
The IUPAC name of (2-chloro-4-cyano-6-ethoxyphenyl) 2-(2-fluorophenyl)acetate (CID 8624307) is (2-chloro-4-cyano-6-ethoxyphenyl) 2-(2-fluorophenyl)acetate.
What is the SMILES notation for (2-chloro-4-cyano-6-ethoxyphenyl) 2-(2-fluorophenyl)acetate?
The canonical SMILES for (2-chloro-4-cyano-6-ethoxyphenyl) 2-(2-fluorophenyl)acetate is CCOc1cc(C#N)cc(Cl)c1OC(=O)Cc1ccccc1F.
What is the InChIKey of (2-chloro-4-cyano-6-ethoxyphenyl) 2-(2-fluorophenyl)acetate?
The InChIKey is HRBQUDVIKRBRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFNO3/c1-2-22-15-8-11(10-20)7-13(18)17(15)23-16(21)9-12-5-3-4-6-14(12)19/h3-8H,2,9H2,1H3.
What are the key properties of (2-chloro-4-cyano-6-ethoxyphenyl) 2-(2-fluorophenyl)acetate?
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2-fluorophenyl)acetate has a molecular weight of 333.75 g/mol, XLogP of 3.90, 5 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-ethoxyphenyl) 2-(2-fluorophenyl)acetate is sourced from PubChem (CID 8624307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).