[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 4-pyrrol-1-ylbenzoate

C26H17ClN2O2 — CID 39114951

IUPAC[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 4-pyrrol-1-ylbenzoate
SMILESN#C/C(=C/c1cccc(OC(=O)c2ccc(-n3cccc3)cc2)c1)c1cccc(Cl)c1
InChIInChI=1S/C26H17ClN2O2/c27-23-7-4-6-21(17-23)22(18-28)15-19-5-3-8-25(16-19)31-26(30)20-9-11-24(12-10-20)29-13-1-2-14-29/h1-17H/b22-15-
InChIKeyPDLLFYZDHRFFRE-JCMHNJIXSA-N
MW424.89 g/mol
LogP6.41
Rot. Bonds5

About [3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 4-pyrrol-1-ylbenzoate

[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 4-pyrrol-1-ylbenzoate (PubChem CID 39114951) has the molecular formula C26H17ClN2O2 and a molecular weight of 424.89 g/mol. Its IUPAC name is [3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 4-pyrrol-1-ylbenzoate.

Molecular Properties

Compound Name[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 4-pyrrol-1-ylbenzoate
PubChem CID39114951
Molecular FormulaC26H17ClN2O2
Molecular Weight424.89 g/mol
Exact Mass424.10
IUPAC Name[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 4-pyrrol-1-ylbenzoate
SMILESN#C/C(=C/c1cccc(OC(=O)c2ccc(-n3cccc3)cc2)c1)c1cccc(Cl)c1
InChIInChI=1S/C26H17ClN2O2/c27-23-7-4-6-21(17-23)22(18-28)15-19-5-3-8-25(16-19)31-26(30)20-9-11-24(12-10-20)29-13-1-2-14-29/h1-17H/b22-15-
InChIKeyPDLLFYZDHRFFRE-JCMHNJIXSA-N
XLogP6.41
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.89
LogP ≤ 56.41
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-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 39114899
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dichlorobenzoate
CID 39115430
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-fluorobenzoate
CID 39114979
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 3-chlorobenzoate
CID 39115126
(E)-2,3-bis(3-chlorophenyl)prop-2-enenitrile
CID 696997
[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(4-chlorophenoxy)acetate
CID 39114892
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] pyridine-3-carboxylate
CID 39113977
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-pyrrol-1-ylbenzoate
CID 39114354
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] furan-2-carboxylate
CID 39115414
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 4-chlorobenzoate
CID 39115127
[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(2,3-dimethylphenoxy)acetate
CID 39114913
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-nitrobenzoate
CID 39114030

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 4-pyrrol-1-ylbenzoate?
The IUPAC name of [3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 4-pyrrol-1-ylbenzoate (CID 39114951) is [3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 4-pyrrol-1-ylbenzoate.
What is the SMILES notation for [3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 4-pyrrol-1-ylbenzoate?
The canonical SMILES for [3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 4-pyrrol-1-ylbenzoate is N#C/C(=C/c1cccc(OC(=O)c2ccc(-n3cccc3)cc2)c1)c1cccc(Cl)c1.
What is the InChIKey of [3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 4-pyrrol-1-ylbenzoate?
The InChIKey is PDLLFYZDHRFFRE-JCMHNJIXSA-N. The full InChI is InChI=1S/C26H17ClN2O2/c27-23-7-4-6-21(17-23)22(18-28)15-19-5-3-8-25(16-19)31-26(30)20-9-11-24(12-10-20)29-13-1-2-14-29/h1-17H/b22-15-.
What are the key properties of [3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 4-pyrrol-1-ylbenzoate?
[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 4-pyrrol-1-ylbenzoate has a molecular weight of 424.89 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 4-pyrrol-1-ylbenzoate is sourced from PubChem (CID 39114951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).