[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate

C23H15NO4 — CID 39115018

IUPAC[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESN#C/C(=C/c1cccc(OC(=O)c2ccc3c(c2)OCO3)c1)c1ccccc1
InChIInChI=1S/C23H15NO4/c24-14-19(17-6-2-1-3-7-17)11-16-5-4-8-20(12-16)28-23(25)18-9-10-21-22(13-18)27-15-26-21/h1-13H,15H2/b19-11-
InChIKeyXVCMSDZATOYQQF-ODLFYWEKSA-N
MW369.38 g/mol
LogP4.70
Rot. Bonds4

About [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate

[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 39115018) has the molecular formula C23H15NO4 and a molecular weight of 369.38 g/mol. Its IUPAC name is [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate
PubChem CID39115018
Molecular FormulaC23H15NO4
Molecular Weight369.38 g/mol
Exact Mass369.10
IUPAC Name[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESN#C/C(=C/c1cccc(OC(=O)c2ccc3c(c2)OCO3)c1)c1ccccc1
InChIInChI=1S/C23H15NO4/c24-14-19(17-6-2-1-3-7-17)11-16-5-4-8-20(12-16)28-23(25)18-9-10-21-22(13-18)27-15-26-21/h1-13H,15H2/b19-11-
InChIKeyXVCMSDZATOYQQF-ODLFYWEKSA-N
XLogP4.70
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 54.70
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-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 39112732
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-fluorobenzoate
CID 39114979
(E)-2-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enenitrile
CID 126367090
1,3-benzodioxol-5-yl 3-phenoxybenzoate
CID 4565190
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenylacetate
CID 39114997
(E)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enenitrile
CID 126370869
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dichlorobenzoate
CID 39115430
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-methoxybenzoate
CID 39114983
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenoxyacetate
CID 39115002
(E)-2-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 126366430
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] furan-2-carboxylate
CID 39115414
[3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-methoxybenzoate
CID 39115537

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate (CID 39115018) is [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate is N#C/C(=C/c1cccc(OC(=O)c2ccc3c(c2)OCO3)c1)c1ccccc1.
What is the InChIKey of [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is XVCMSDZATOYQQF-ODLFYWEKSA-N. The full InChI is InChI=1S/C23H15NO4/c24-14-19(17-6-2-1-3-7-17)11-16-5-4-8-20(12-16)28-23(25)18-9-10-21-22(13-18)27-15-26-21/h1-13H,15H2/b19-11-.
What are the key properties of [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate?
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 369.38 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 39115018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).