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

C25H15BrClNO4 — CID 19225483

IUPAC[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate
SMILESCOc1cc(/C=C(\C#N)c2ccc(Cl)cc2)ccc1OC(=O)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C25H15BrClNO4/c1-30-23-11-15(10-18(14-28)16-3-6-20(27)7-4-16)2-8-22(23)32-25(29)24-13-17-12-19(26)5-9-21(17)31-24/h2-13H,1H3/b18-10+
InChIKeyXDEOBSCYRXFPJQ-VCHYOVAHSA-N
MW508.76 g/mol
LogP7.14
Rot. Bonds5

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

[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate (PubChem CID 19225483) has the molecular formula C25H15BrClNO4 and a molecular weight of 508.76 g/mol. Its IUPAC name is [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate
PubChem CID19225483
Molecular FormulaC25H15BrClNO4
Molecular Weight508.76 g/mol
Exact Mass506.99
IUPAC Name[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate
SMILESCOc1cc(/C=C(\C#N)c2ccc(Cl)cc2)ccc1OC(=O)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C25H15BrClNO4/c1-30-23-11-15(10-18(14-28)16-3-6-20(27)7-4-16)2-8-22(23)32-25(29)24-13-17-12-19(26)5-9-21(17)31-24/h2-13H,1H3/b18-10+
InChIKeyXDEOBSCYRXFPJQ-VCHYOVAHSA-N
XLogP7.14
TPSA72.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.76
LogP ≤ 57.14
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 1-benzofuran-2-carboxylate
CID 19170582
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate
CID 19225482
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate
CID 19229425
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 39114305
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3-chlorobenzoate
CID 19170563
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 19170568
[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,5-dimethoxybenzoate
CID 39114575
[4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
CID 3334929
[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-bromobenzoate
CID 39114660
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-triethoxybenzoate
CID 19175164
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate
CID 19170622
[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate
CID 39114608

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate?
The IUPAC name of [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate (CID 19225483) is [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate.
What is the SMILES notation for [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate?
The canonical SMILES for [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate is COc1cc(/C=C(\C#N)c2ccc(Cl)cc2)ccc1OC(=O)c1cc2cc(Br)ccc2o1.
What is the InChIKey of [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate?
The InChIKey is XDEOBSCYRXFPJQ-VCHYOVAHSA-N. The full InChI is InChI=1S/C25H15BrClNO4/c1-30-23-11-15(10-18(14-28)16-3-6-20(27)7-4-16)2-8-22(23)32-25(29)24-13-17-12-19(26)5-9-21(17)31-24/h2-13H,1H3/b18-10+.
What are the key properties of [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate?
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate has a molecular weight of 508.76 g/mol, XLogP of 7.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19225483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).