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

C33H37N3O4 — CID 134149282

IUPAC3,3-bis[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylprop-2-enenitrile
SMILESN#CC(=C(c1ccc(OCCN2CCOCC2)cc1)c1ccc(OCCN2CCOCC2)cc1)c1ccccc1
InChIInChI=1S/C33H37N3O4/c34-26-32(27-4-2-1-3-5-27)33(28-6-10-30(11-7-28)39-24-18-35-14-20-37-21-15-35)29-8-12-31(13-9-29)40-25-19-36-16-22-38-23-17-36/h1-13H,14-25H2
InChIKeyAHKCVEHQWPIARR-UHFFFAOYSA-N
MW539.68 g/mol
LogP4.59
Rot. Bonds11

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

3,3-bis[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylprop-2-enenitrile (PubChem CID 134149282) has the molecular formula C33H37N3O4 and a molecular weight of 539.68 g/mol. Its IUPAC name is 3,3-bis[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name3,3-bis[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylprop-2-enenitrile
PubChem CID134149282
Molecular FormulaC33H37N3O4
Molecular Weight539.68 g/mol
Exact Mass539.28
IUPAC Name3,3-bis[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylprop-2-enenitrile
SMILESN#CC(=C(c1ccc(OCCN2CCOCC2)cc1)c1ccc(OCCN2CCOCC2)cc1)c1ccccc1
InChIInChI=1S/C33H37N3O4/c34-26-32(27-4-2-1-3-5-27)33(28-6-10-30(11-7-28)39-24-18-35-14-20-37-21-15-35)29-8-12-31(13-9-29)40-25-19-36-16-22-38-23-17-36/h1-13H,14-25H2
InChIKeyAHKCVEHQWPIARR-UHFFFAOYSA-N
XLogP4.59
TPSA67.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.68
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2-morpholin-4-ylethoxy)phenyl]-2-phenylprop-2-enenitrile?
The IUPAC name of 3,3-bis[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylprop-2-enenitrile (CID 134149282) is 3,3-bis[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylprop-2-enenitrile.
What is the SMILES notation for 3,3-bis[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylprop-2-enenitrile?
The canonical SMILES for 3,3-bis[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylprop-2-enenitrile is N#CC(=C(c1ccc(OCCN2CCOCC2)cc1)c1ccc(OCCN2CCOCC2)cc1)c1ccccc1.
What is the InChIKey of 3,3-bis[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylprop-2-enenitrile?
The InChIKey is AHKCVEHQWPIARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O4/c34-26-32(27-4-2-1-3-5-27)33(28-6-10-30(11-7-28)39-24-18-35-14-20-37-21-15-35)29-8-12-31(13-9-29)40-25-19-36-16-22-38-23-17-36/h1-13H,14-25H2.
What are the key properties of 3,3-bis[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylprop-2-enenitrile?
3,3-bis[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylprop-2-enenitrile has a molecular weight of 539.68 g/mol, XLogP of 4.59, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylprop-2-enenitrile is sourced from PubChem (CID 134149282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).