3,3-bis[4-(3-methylbutoxy)phenyl]-2-phenylprop-2-enenitrile

C31H35NO2 — CID 15123159

IUPAC3,3-bis[4-(3-methylbutoxy)phenyl]-2-phenylprop-2-enenitrile
SMILESCC(C)CCOc1ccc(C(=C(C#N)c2ccccc2)c2ccc(OCCC(C)C)cc2)cc1
InChIInChI=1S/C31H35NO2/c1-23(2)18-20-33-28-14-10-26(11-15-28)31(30(22-32)25-8-6-5-7-9-25)27-12-16-29(17-13-27)34-21-19-24(3)4/h5-17,23-24H,18-21H2,1-4H3
InChIKeyQXQKEMJOXYHFEO-UHFFFAOYSA-N
MW453.63 g/mol
LogP8.02
Rot. Bonds11

About 3,3-bis[4-(3-methylbutoxy)phenyl]-2-phenylprop-2-enenitrile

3,3-bis[4-(3-methylbutoxy)phenyl]-2-phenylprop-2-enenitrile (PubChem CID 15123159) has the molecular formula C31H35NO2 and a molecular weight of 453.63 g/mol. Its IUPAC name is 3,3-bis[4-(3-methylbutoxy)phenyl]-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name3,3-bis[4-(3-methylbutoxy)phenyl]-2-phenylprop-2-enenitrile
PubChem CID15123159
Molecular FormulaC31H35NO2
Molecular Weight453.63 g/mol
Exact Mass453.27
IUPAC Name3,3-bis[4-(3-methylbutoxy)phenyl]-2-phenylprop-2-enenitrile
SMILESCC(C)CCOc1ccc(C(=C(C#N)c2ccccc2)c2ccc(OCCC(C)C)cc2)cc1
InChIInChI=1S/C31H35NO2/c1-23(2)18-20-33-28-14-10-26(11-15-28)31(30(22-32)25-8-6-5-7-9-25)27-12-16-29(17-13-27)34-21-19-24(3)4/h5-17,23-24H,18-21H2,1-4H3
InChIKeyQXQKEMJOXYHFEO-UHFFFAOYSA-N
XLogP8.02
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.63
LogP ≤ 58.02
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-(3-methylbutoxy)phenyl]-2-phenylprop-2-enenitrile?
The IUPAC name of 3,3-bis[4-(3-methylbutoxy)phenyl]-2-phenylprop-2-enenitrile (CID 15123159) is 3,3-bis[4-(3-methylbutoxy)phenyl]-2-phenylprop-2-enenitrile.
What is the SMILES notation for 3,3-bis[4-(3-methylbutoxy)phenyl]-2-phenylprop-2-enenitrile?
The canonical SMILES for 3,3-bis[4-(3-methylbutoxy)phenyl]-2-phenylprop-2-enenitrile is CC(C)CCOc1ccc(C(=C(C#N)c2ccccc2)c2ccc(OCCC(C)C)cc2)cc1.
What is the InChIKey of 3,3-bis[4-(3-methylbutoxy)phenyl]-2-phenylprop-2-enenitrile?
The InChIKey is QXQKEMJOXYHFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO2/c1-23(2)18-20-33-28-14-10-26(11-15-28)31(30(22-32)25-8-6-5-7-9-25)27-12-16-29(17-13-27)34-21-19-24(3)4/h5-17,23-24H,18-21H2,1-4H3.
What are the key properties of 3,3-bis[4-(3-methylbutoxy)phenyl]-2-phenylprop-2-enenitrile?
3,3-bis[4-(3-methylbutoxy)phenyl]-2-phenylprop-2-enenitrile has a molecular weight of 453.63 g/mol, XLogP of 8.02, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[4-(3-methylbutoxy)phenyl]-2-phenylprop-2-enenitrile is sourced from PubChem (CID 15123159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).