(4-cyano-2-ethoxyphenyl) 2-bromo-4-fluorobenzoate

C16H11BrFNO3 — CID 55387822

IUPAC(4-cyano-2-ethoxyphenyl) 2-bromo-4-fluorobenzoate
SMILESCCOc1cc(C#N)ccc1OC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C16H11BrFNO3/c1-2-21-15-7-10(9-19)3-6-14(15)22-16(20)12-5-4-11(18)8-13(12)17/h3-8H,2H2,1H3
InChIKeyFTXCIEVTIKOBIE-UHFFFAOYSA-N
MW364.17 g/mol
LogP4.08
Rot. Bonds4

About (4-cyano-2-ethoxyphenyl) 2-bromo-4-fluorobenzoate

(4-cyano-2-ethoxyphenyl) 2-bromo-4-fluorobenzoate (PubChem CID 55387822) has the molecular formula C16H11BrFNO3 and a molecular weight of 364.17 g/mol. Its IUPAC name is (4-cyano-2-ethoxyphenyl) 2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name(4-cyano-2-ethoxyphenyl) 2-bromo-4-fluorobenzoate
PubChem CID55387822
Molecular FormulaC16H11BrFNO3
Molecular Weight364.17 g/mol
Exact Mass362.99
IUPAC Name(4-cyano-2-ethoxyphenyl) 2-bromo-4-fluorobenzoate
SMILESCCOc1cc(C#N)ccc1OC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C16H11BrFNO3/c1-2-21-15-7-10(9-19)3-6-14(15)22-16(20)12-5-4-11(18)8-13(12)17/h3-8H,2H2,1H3
InChIKeyFTXCIEVTIKOBIE-UHFFFAOYSA-N
XLogP4.08
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.17
LogP ≤ 54.08
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-cyanophenyl) 2-bromo-4-fluorobenzoate
CID 27666872
(4-cyano-2-ethoxyphenyl) 5-bromofuran-2-carboxylate
CID 47098625
(4-cyano-2-ethoxyphenyl) 5-bromo-3-methylfuran-2-carboxylate
CID 55774223
(4-cyano-2-ethoxyphenyl) 3,5-dimethoxybenzoate
CID 8799982
(4-cyano-2-ethoxyphenyl) 3-methylbenzoate
CID 2974964
5-cyano-2-ethoxybenzoic acid
CID 51712745
3-ethoxy-4-[2-(3-fluorophenyl)-2-oxoethoxy]benzonitrile
CID 8676993
2-bromo-N-(4-cyano-2-methoxyphenyl)-4-fluorobenzamide
CID 104848994
(2-bromo-4-cyano-6-ethoxyphenyl) 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 24524803
2-(4-cyano-2-ethoxyphenoxy)-N-(2,5-difluorophenyl)acetamide
CID 7992848
(4-bromo-2-fluorophenyl) 2-bromo-4-fluorobenzoate
CID 16563059
(4-cyano-2-ethoxyphenyl) 2-(4-chlorophenyl)acetate
CID 8799991

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-ethoxyphenyl) 2-bromo-4-fluorobenzoate?
The IUPAC name of (4-cyano-2-ethoxyphenyl) 2-bromo-4-fluorobenzoate (CID 55387822) is (4-cyano-2-ethoxyphenyl) 2-bromo-4-fluorobenzoate.
What is the SMILES notation for (4-cyano-2-ethoxyphenyl) 2-bromo-4-fluorobenzoate?
The canonical SMILES for (4-cyano-2-ethoxyphenyl) 2-bromo-4-fluorobenzoate is CCOc1cc(C#N)ccc1OC(=O)c1ccc(F)cc1Br.
What is the InChIKey of (4-cyano-2-ethoxyphenyl) 2-bromo-4-fluorobenzoate?
The InChIKey is FTXCIEVTIKOBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFNO3/c1-2-21-15-7-10(9-19)3-6-14(15)22-16(20)12-5-4-11(18)8-13(12)17/h3-8H,2H2,1H3.
What are the key properties of (4-cyano-2-ethoxyphenyl) 2-bromo-4-fluorobenzoate?
(4-cyano-2-ethoxyphenyl) 2-bromo-4-fluorobenzoate has a molecular weight of 364.17 g/mol, XLogP of 4.08, 4 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-bromo-4-fluorobenzoate is sourced from PubChem (CID 55387822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).