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

C23H15NO4 — CID 39112732

IUPAC[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESN#C/C(=C/c1ccc(OC(=O)c2ccc3c(c2)OCO3)cc1)c1ccccc1
InChIInChI=1S/C23H15NO4/c24-14-19(17-4-2-1-3-5-17)12-16-6-9-20(10-7-16)28-23(25)18-8-11-21-22(13-18)27-15-26-21/h1-13H,15H2/b19-12-
InChIKeyMTJXOIQJIAKYLJ-UNOMPAQXSA-N
MW369.38 g/mol
LogP4.70
Rot. Bonds4

About [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate

[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 39112732) has the molecular formula C23H15NO4 and a molecular weight of 369.38 g/mol. Its IUPAC name is [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate
PubChem CID39112732
Molecular FormulaC23H15NO4
Molecular Weight369.38 g/mol
Exact Mass369.10
IUPAC Name[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESN#C/C(=C/c1ccc(OC(=O)c2ccc3c(c2)OCO3)cc1)c1ccccc1
InChIInChI=1S/C23H15NO4/c24-14-19(17-4-2-1-3-5-17)12-16-6-9-20(10-7-16)28-23(25)18-8-11-21-22(13-18)27-15-26-21/h1-13H,15H2/b19-12-
InChIKeyMTJXOIQJIAKYLJ-UNOMPAQXSA-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

[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 39115018
(E)-2-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enenitrile
CID 126367090
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,4-dimethoxybenzoate
CID 39112650
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,5-bis(trifluoromethyl)benzoate
CID 39112779
1,3-benzodioxol-5-yl 3-phenoxybenzoate
CID 4565190
(E)-2-(1,3-benzodioxol-5-yl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126370803
[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dimethylbenzoate
CID 39113841
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 1048703
3-(1,3-benzodioxol-5-yl)-2-[4-(11-hydroxyundecoxy)phenyl]prop-2-enenitrile
CID 71272321
(E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
CID 1082604
(Z)-2-(1,3-benzodioxol-5-yl)-3-(3,5-dibromophenyl)prop-2-enenitrile
CID 127029468
3-(1,3-benzodioxol-5-yl)-2-(4-undecoxyphenyl)prop-2-enenitrile
CID 123164306

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate (CID 39112732) is [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate is N#C/C(=C/c1ccc(OC(=O)c2ccc3c(c2)OCO3)cc1)c1ccccc1.
What is the InChIKey of [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is MTJXOIQJIAKYLJ-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H15NO4/c24-14-19(17-4-2-1-3-5-17)12-16-6-9-20(10-7-16)28-23(25)18-8-11-21-22(13-18)27-15-26-21/h1-13H,15H2/b19-12-.
What are the key properties of [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate?
[4-[(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 [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 39112732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).