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

C25H16ClNO4 — CID 19170582

IUPAC[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 1-benzofuran-2-carboxylate
SMILESCOc1cc(/C=C(\C#N)c2ccc(Cl)cc2)ccc1OC(=O)c1cc2ccccc2o1
InChIInChI=1S/C25H16ClNO4/c1-29-23-13-16(12-19(15-27)17-7-9-20(26)10-8-17)6-11-22(23)31-25(28)24-14-18-4-2-3-5-21(18)30-24/h2-14H,1H3/b19-12+
InChIKeyZSCGLIMGQLTKOW-XDHOZWIPSA-N
MW429.86 g/mol
LogP6.38
Rot. Bonds5

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

[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 1-benzofuran-2-carboxylate (PubChem CID 19170582) has the molecular formula C25H16ClNO4 and a molecular weight of 429.86 g/mol. Its IUPAC name is [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 1-benzofuran-2-carboxylate
PubChem CID19170582
Molecular FormulaC25H16ClNO4
Molecular Weight429.86 g/mol
Exact Mass429.08
IUPAC Name[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 1-benzofuran-2-carboxylate
SMILESCOc1cc(/C=C(\C#N)c2ccc(Cl)cc2)ccc1OC(=O)c1cc2ccccc2o1
InChIInChI=1S/C25H16ClNO4/c1-29-23-13-16(12-19(15-27)17-7-9-20(26)10-8-17)6-11-22(23)31-25(28)24-14-18-4-2-3-5-21(18)30-24/h2-14H,1H3/b19-12+
InChIKeyZSCGLIMGQLTKOW-XDHOZWIPSA-N
XLogP6.38
TPSA72.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.86
LogP ≤ 56.38
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] 5-bromo-1-benzofuran-2-carboxylate
CID 19225483
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 39114305
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 19170568
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3-chlorobenzoate
CID 19170563
[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-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate
CID 19170622
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19170645
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-triethoxybenzoate
CID 19175164
[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate
CID 39114608
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 1-benzofuran-2-carboxylate
CID 19227458
[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 39114663

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 1-benzofuran-2-carboxylate?
The IUPAC name of [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 1-benzofuran-2-carboxylate (CID 19170582) is [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 1-benzofuran-2-carboxylate.
What is the SMILES notation for [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 1-benzofuran-2-carboxylate?
The canonical SMILES for [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 1-benzofuran-2-carboxylate is COc1cc(/C=C(\C#N)c2ccc(Cl)cc2)ccc1OC(=O)c1cc2ccccc2o1.
What is the InChIKey of [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 1-benzofuran-2-carboxylate?
The InChIKey is ZSCGLIMGQLTKOW-XDHOZWIPSA-N. The full InChI is InChI=1S/C25H16ClNO4/c1-29-23-13-16(12-19(15-27)17-7-9-20(26)10-8-17)6-11-22(23)31-25(28)24-14-18-4-2-3-5-21(18)30-24/h2-14H,1H3/b19-12+.
What are the key properties of [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 1-benzofuran-2-carboxylate?
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 1-benzofuran-2-carboxylate has a molecular weight of 429.86 g/mol, XLogP of 6.38, 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] 1-benzofuran-2-carboxylate is sourced from PubChem (CID 19170582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).