[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] furan-2-carboxylate

C20H12ClNO3 — CID 39115414

IUPAC[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] furan-2-carboxylate
SMILESN#C/C(=C/c1cccc(OC(=O)c2ccco2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C20H12ClNO3/c21-17-8-6-15(7-9-17)16(13-22)11-14-3-1-4-18(12-14)25-20(23)19-5-2-10-24-19/h1-12H/b16-11-
InChIKeyARXNASMNNWMDRM-WJDWOHSUSA-N
MW349.77 g/mol
LogP5.22
Rot. Bonds4

About [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] furan-2-carboxylate

[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] furan-2-carboxylate (PubChem CID 39115414) has the molecular formula C20H12ClNO3 and a molecular weight of 349.77 g/mol. Its IUPAC name is [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] furan-2-carboxylate
PubChem CID39115414
Molecular FormulaC20H12ClNO3
Molecular Weight349.77 g/mol
Exact Mass349.05
IUPAC Name[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] furan-2-carboxylate
SMILESN#C/C(=C/c1cccc(OC(=O)c2ccco2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C20H12ClNO3/c21-17-8-6-15(7-9-17)16(13-22)11-14-3-1-4-18(12-14)25-20(23)19-5-2-10-24-19/h1-12H/b16-11-
InChIKeyARXNASMNNWMDRM-WJDWOHSUSA-N
XLogP5.22
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.77
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dichlorobenzoate
CID 39115430
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(4-fluorophenyl)acetate
CID 39115441
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 4-chlorobenzoate
CID 39115127
(3-formylphenyl) furan-2-carboxylate
CID 565183
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 2-benzamidoacetate
CID 39115461
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-fluorobenzoate
CID 39114979
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3-cyclohexylpropanoate
CID 39115479
(E)-2-(4-chlorophenyl)-3-(3-prop-2-ynoxyphenyl)prop-2-enenitrile
CID 2204747
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenylacetate
CID 39114997
[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 4-pyrrol-1-ylbenzoate
CID 39114951
[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(4-chlorophenoxy)acetate
CID 39114892
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 39115018

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] furan-2-carboxylate?
The IUPAC name of [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] furan-2-carboxylate (CID 39115414) is [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] furan-2-carboxylate is N#C/C(=C/c1cccc(OC(=O)c2ccco2)c1)c1ccc(Cl)cc1.
What is the InChIKey of [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] furan-2-carboxylate?
The InChIKey is ARXNASMNNWMDRM-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H12ClNO3/c21-17-8-6-15(7-9-17)16(13-22)11-14-3-1-4-18(12-14)25-20(23)19-5-2-10-24-19/h1-12H/b16-11-.
What are the key properties of [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] furan-2-carboxylate?
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] furan-2-carboxylate has a molecular weight of 349.77 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 39115414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).