(2-bromo-4-cyano-6-ethoxyphenyl) 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate

C21H18BrNO4 — CID 18274010

IUPAC(2-bromo-4-cyano-6-ethoxyphenyl) 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
SMILESCCOc1cc(C#N)cc(Br)c1OC(=O)Cc1coc2cc(C)c(C)cc12
InChIInChI=1S/C21H18BrNO4/c1-4-25-19-8-14(10-23)7-17(22)21(19)27-20(24)9-15-11-26-18-6-13(3)12(2)5-16(15)18/h5-8,11H,4,9H2,1-3H3
InChIKeyCIHPSBKFFGQWOP-UHFFFAOYSA-N
MW428.28 g/mol
LogP5.23
Rot. Bonds5

About (2-bromo-4-cyano-6-ethoxyphenyl) 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate

(2-bromo-4-cyano-6-ethoxyphenyl) 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate (PubChem CID 18274010) has the molecular formula C21H18BrNO4 and a molecular weight of 428.28 g/mol. Its IUPAC name is (2-bromo-4-cyano-6-ethoxyphenyl) 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name(2-bromo-4-cyano-6-ethoxyphenyl) 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
PubChem CID18274010
Molecular FormulaC21H18BrNO4
Molecular Weight428.28 g/mol
Exact Mass427.04
IUPAC Name(2-bromo-4-cyano-6-ethoxyphenyl) 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
SMILESCCOc1cc(C#N)cc(Br)c1OC(=O)Cc1coc2cc(C)c(C)cc12
InChIInChI=1S/C21H18BrNO4/c1-4-25-19-8-14(10-23)7-17(22)21(19)27-20(24)9-15-11-26-18-6-13(3)12(2)5-16(15)18/h5-8,11H,4,9H2,1-3H3
InChIKeyCIHPSBKFFGQWOP-UHFFFAOYSA-N
XLogP5.23
TPSA72.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.28
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-4-cyano-6-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate
CID 18285109
(2-bromo-4-cyano-6-ethoxyphenyl) 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 24524803
(2-bromo-4-cyano-6-ethoxyphenyl) 3,5-difluorobenzoate
CID 8698909
ethyl 2-(6-bromo-5-methyl-1-benzofuran-3-yl)acetate
CID 162195256
(2-bromo-4-cyano-6-ethoxyphenyl) 4-(acetamidomethyl)benzoate
CID 55380659
(2-bromo-4-cyano-6-ethoxyphenyl) 5-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 55332788
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7755818
(2-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxo-3-propylbenzimidazol-1-yl)propanoate
CID 24524410
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2,4,6-trimethylphenyl)acetamide
CID 7706828
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[(2,4-dimethylphenyl)methyl]acetamide
CID 55670661
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-propan-2-ylacetamide
CID 39877203
[2-(4-ethoxyanilino)-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7252001

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-cyano-6-ethoxyphenyl) 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
The IUPAC name of (2-bromo-4-cyano-6-ethoxyphenyl) 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate (CID 18274010) is (2-bromo-4-cyano-6-ethoxyphenyl) 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for (2-bromo-4-cyano-6-ethoxyphenyl) 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for (2-bromo-4-cyano-6-ethoxyphenyl) 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate is CCOc1cc(C#N)cc(Br)c1OC(=O)Cc1coc2cc(C)c(C)cc12.
What is the InChIKey of (2-bromo-4-cyano-6-ethoxyphenyl) 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
The InChIKey is CIHPSBKFFGQWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO4/c1-4-25-19-8-14(10-23)7-17(22)21(19)27-20(24)9-15-11-26-18-6-13(3)12(2)5-16(15)18/h5-8,11H,4,9H2,1-3H3.
What are the key properties of (2-bromo-4-cyano-6-ethoxyphenyl) 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
(2-bromo-4-cyano-6-ethoxyphenyl) 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate has a molecular weight of 428.28 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-cyano-6-ethoxyphenyl) 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 18274010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).