[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-pyrrol-1-ylbenzoate

C27H20N2O3 — CID 39114354

IUPAC[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-pyrrol-1-ylbenzoate
SMILESCOc1cc(/C=C(/C#N)c2ccccc2)ccc1OC(=O)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C27H20N2O3/c1-31-26-18-20(17-23(19-28)21-7-3-2-4-8-21)9-14-25(26)32-27(30)22-10-12-24(13-11-22)29-15-5-6-16-29/h2-18H,1H3/b23-17-
InChIKeyCSJPSVRWCOFSIF-QJOMJCCJSA-N
MW420.47 g/mol
LogP5.77
Rot. Bonds6

About [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-pyrrol-1-ylbenzoate

[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-pyrrol-1-ylbenzoate (PubChem CID 39114354) has the molecular formula C27H20N2O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-pyrrol-1-ylbenzoate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-pyrrol-1-ylbenzoate
PubChem CID39114354
Molecular FormulaC27H20N2O3
Molecular Weight420.47 g/mol
Exact Mass420.15
IUPAC Name[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-pyrrol-1-ylbenzoate
SMILESCOc1cc(/C=C(/C#N)c2ccccc2)ccc1OC(=O)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C27H20N2O3/c1-31-26-18-20(17-23(19-28)21-7-3-2-4-8-21)9-14-25(26)32-27(30)22-10-12-24(13-11-22)29-15-5-6-16-29/h2-18H,1H3/b23-17-
InChIKeyCSJPSVRWCOFSIF-QJOMJCCJSA-N
XLogP5.77
TPSA64.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.47
LogP ≤ 55.77
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-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate
CID 19170622
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 39114305
[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 39114663
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-dimethylpropanoate
CID 19170617
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3-chlorobenzoate
CID 19170563
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,4-dimethoxybenzoate
CID 39112650
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 39114487
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methylbenzoate
CID 39114483
[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-bromobenzoate
CID 39114660
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-diphenylacetate
CID 39114282
[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

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-pyrrol-1-ylbenzoate?
The IUPAC name of [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-pyrrol-1-ylbenzoate (CID 39114354) is [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-pyrrol-1-ylbenzoate.
What is the SMILES notation for [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-pyrrol-1-ylbenzoate?
The canonical SMILES for [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-pyrrol-1-ylbenzoate is COc1cc(/C=C(/C#N)c2ccccc2)ccc1OC(=O)c1ccc(-n2cccc2)cc1.
What is the InChIKey of [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-pyrrol-1-ylbenzoate?
The InChIKey is CSJPSVRWCOFSIF-QJOMJCCJSA-N. The full InChI is InChI=1S/C27H20N2O3/c1-31-26-18-20(17-23(19-28)21-7-3-2-4-8-21)9-14-25(26)32-27(30)22-10-12-24(13-11-22)29-15-5-6-16-29/h2-18H,1H3/b23-17-.
What are the key properties of [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-pyrrol-1-ylbenzoate?
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-pyrrol-1-ylbenzoate has a molecular weight of 420.47 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-pyrrol-1-ylbenzoate is sourced from PubChem (CID 39114354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).