[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate

C19H12BrNO4 — CID 19229425

IUPAC[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate
SMILESCOc1cc(/C=C\C#N)ccc1OC(=O)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C19H12BrNO4/c1-23-17-9-12(3-2-8-21)4-6-16(17)25-19(22)18-11-13-10-14(20)5-7-15(13)24-18/h2-7,9-11H,1H3/b3-2-
InChIKeyROKUDBPCAABFFH-IHWYPQMZSA-N
MW398.21 g/mol
LogP4.96
Rot. Bonds4

About [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate

[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate (PubChem CID 19229425) has the molecular formula C19H12BrNO4 and a molecular weight of 398.21 g/mol. Its IUPAC name is [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate
PubChem CID19229425
Molecular FormulaC19H12BrNO4
Molecular Weight398.21 g/mol
Exact Mass396.99
IUPAC Name[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate
SMILESCOc1cc(/C=C\C#N)ccc1OC(=O)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C19H12BrNO4/c1-23-17-9-12(3-2-8-21)4-6-16(17)25-19(22)18-11-13-10-14(20)5-7-15(13)24-18/h2-7,9-11H,1H3/b3-2-
InChIKeyROKUDBPCAABFFH-IHWYPQMZSA-N
XLogP4.96
TPSA72.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.21
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate
CID 19225482
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate
CID 19225483
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-methylbenzoate
CID 19226532
[2-methoxy-4-(2-nitroethenyl)phenyl] 1-benzofuran-2-carboxylate
CID 718403
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 3-(4-methoxyphenyl)propanoate
CID 19229339
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-chloroacetate
CID 19226223
[(2Z)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate
CID 95398379
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 1-benzofuran-2-carboxylate
CID 19170582
(2-tert-butylphenyl) 5-bromo-1-benzofuran-2-carboxylate
CID 19225464
[4-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6172299
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 6-bromo-2-oxochromene-3-carboxylate
CID 19227465
3-(4-bromo-3-methoxyphenyl)prop-2-enenitrile
CID 169484396

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate?
The IUPAC name of [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate (CID 19229425) is [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate.
What is the SMILES notation for [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate?
The canonical SMILES for [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate is COc1cc(/C=C\C#N)ccc1OC(=O)c1cc2cc(Br)ccc2o1.
What is the InChIKey of [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate?
The InChIKey is ROKUDBPCAABFFH-IHWYPQMZSA-N. The full InChI is InChI=1S/C19H12BrNO4/c1-23-17-9-12(3-2-8-21)4-6-16(17)25-19(22)18-11-13-10-14(20)5-7-15(13)24-18/h2-7,9-11H,1H3/b3-2-.
What are the key properties of [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate?
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate has a molecular weight of 398.21 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19229425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).