3,3-bis[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-phenylprop-2-enenitrile

C37H49N3O2 — CID 15123163

IUPAC3,3-bis[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-phenylprop-2-enenitrile
SMILESCC(C)N(CCOc1ccc(C(=C(C#N)c2ccccc2)c2ccc(OCCN(C(C)C)C(C)C)cc2)cc1)C(C)C
InChIInChI=1S/C37H49N3O2/c1-27(2)39(28(3)4)22-24-41-34-18-14-32(15-19-34)37(36(26-38)31-12-10-9-11-13-31)33-16-20-35(21-17-33)42-25-23-40(29(5)6)30(7)8/h9-21,27-30H,22-25H2,1-8H3
InChIKeyDWWOOZXLQQANAG-UHFFFAOYSA-N
MW567.82 g/mol
LogP8.16
Rot. Bonds15

About 3,3-bis[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-phenylprop-2-enenitrile

3,3-bis[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-phenylprop-2-enenitrile (PubChem CID 15123163) has the molecular formula C37H49N3O2 and a molecular weight of 567.82 g/mol. Its IUPAC name is 3,3-bis[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name3,3-bis[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-phenylprop-2-enenitrile
PubChem CID15123163
Molecular FormulaC37H49N3O2
Molecular Weight567.82 g/mol
Exact Mass567.38
IUPAC Name3,3-bis[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-phenylprop-2-enenitrile
SMILESCC(C)N(CCOc1ccc(C(=C(C#N)c2ccccc2)c2ccc(OCCN(C(C)C)C(C)C)cc2)cc1)C(C)C
InChIInChI=1S/C37H49N3O2/c1-27(2)39(28(3)4)22-24-41-34-18-14-32(15-19-34)37(36(26-38)31-12-10-9-11-13-31)33-16-20-35(21-17-33)42-25-23-40(29(5)6)30(7)8/h9-21,27-30H,22-25H2,1-8H3
InChIKeyDWWOOZXLQQANAG-UHFFFAOYSA-N
XLogP8.16
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.82
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[di(propan-2-yl)amino]ethoxy]phenyl]-2-phenylprop-2-enenitrile?
The IUPAC name of 3,3-bis[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-phenylprop-2-enenitrile (CID 15123163) is 3,3-bis[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-phenylprop-2-enenitrile.
What is the SMILES notation for 3,3-bis[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-phenylprop-2-enenitrile?
The canonical SMILES for 3,3-bis[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-phenylprop-2-enenitrile is CC(C)N(CCOc1ccc(C(=C(C#N)c2ccccc2)c2ccc(OCCN(C(C)C)C(C)C)cc2)cc1)C(C)C.
What is the InChIKey of 3,3-bis[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-phenylprop-2-enenitrile?
The InChIKey is DWWOOZXLQQANAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N3O2/c1-27(2)39(28(3)4)22-24-41-34-18-14-32(15-19-34)37(36(26-38)31-12-10-9-11-13-31)33-16-20-35(21-17-33)42-25-23-40(29(5)6)30(7)8/h9-21,27-30H,22-25H2,1-8H3.
What are the key properties of 3,3-bis[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-phenylprop-2-enenitrile?
3,3-bis[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-phenylprop-2-enenitrile has a molecular weight of 567.82 g/mol, XLogP of 8.16, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-phenylprop-2-enenitrile is sourced from PubChem (CID 15123163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).