3,3-bis(4-methoxyphenyl)-2-phenylprop-2-enenitrile

C23H19NO2 — CID 14537244

IUPAC3,3-bis(4-methoxyphenyl)-2-phenylprop-2-enenitrile
SMILESCOc1ccc(C(=C(C#N)c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H19NO2/c1-25-20-12-8-18(9-13-20)23(19-10-14-21(26-2)15-11-19)22(16-24)17-6-4-3-5-7-17/h3-15H,1-2H3
InChIKeyRQZZPWWADAMYCL-UHFFFAOYSA-N
MW341.41 g/mol
LogP5.19
Rot. Bonds5

About 3,3-bis(4-methoxyphenyl)-2-phenylprop-2-enenitrile

3,3-bis(4-methoxyphenyl)-2-phenylprop-2-enenitrile (PubChem CID 14537244) has the molecular formula C23H19NO2 and a molecular weight of 341.41 g/mol. Its IUPAC name is 3,3-bis(4-methoxyphenyl)-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name3,3-bis(4-methoxyphenyl)-2-phenylprop-2-enenitrile
PubChem CID14537244
Molecular FormulaC23H19NO2
Molecular Weight341.41 g/mol
Exact Mass341.14
IUPAC Name3,3-bis(4-methoxyphenyl)-2-phenylprop-2-enenitrile
SMILESCOc1ccc(C(=C(C#N)c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H19NO2/c1-25-20-12-8-18(9-13-20)23(19-10-14-21(26-2)15-11-19)22(16-24)17-6-4-3-5-7-17/h3-15H,1-2H3
InChIKeyRQZZPWWADAMYCL-UHFFFAOYSA-N
XLogP5.19
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.41
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(4-methoxyphenyl)-2-phenylprop-2-enenitrile?
The IUPAC name of 3,3-bis(4-methoxyphenyl)-2-phenylprop-2-enenitrile (CID 14537244) is 3,3-bis(4-methoxyphenyl)-2-phenylprop-2-enenitrile.
What is the SMILES notation for 3,3-bis(4-methoxyphenyl)-2-phenylprop-2-enenitrile?
The canonical SMILES for 3,3-bis(4-methoxyphenyl)-2-phenylprop-2-enenitrile is COc1ccc(C(=C(C#N)c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 3,3-bis(4-methoxyphenyl)-2-phenylprop-2-enenitrile?
The InChIKey is RQZZPWWADAMYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO2/c1-25-20-12-8-18(9-13-20)23(19-10-14-21(26-2)15-11-19)22(16-24)17-6-4-3-5-7-17/h3-15H,1-2H3.
What are the key properties of 3,3-bis(4-methoxyphenyl)-2-phenylprop-2-enenitrile?
3,3-bis(4-methoxyphenyl)-2-phenylprop-2-enenitrile has a molecular weight of 341.41 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(4-methoxyphenyl)-2-phenylprop-2-enenitrile is sourced from PubChem (CID 14537244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).