(E)-3-[4-[2-(diethylamino)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2-phenylprop-2-enenitrile

C27H28N2O2 — CID 14537251

IUPAC(E)-3-[4-[2-(diethylamino)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2-phenylprop-2-enenitrile
SMILESCCN(CC)CCOc1ccc(/C(=C(/C#N)c2ccccc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C27H28N2O2/c1-3-29(4-2)18-19-31-25-16-12-23(13-17-25)27(22-10-14-24(30)15-11-22)26(20-28)21-8-6-5-7-9-21/h5-17,30H,3-4,18-19H2,1-2H3/b27-26-
InChIKeyQWYOSTLQEBZKOH-RQZHXJHFSA-N
MW412.53 g/mol
LogP5.60
Rot. Bonds9

About (E)-3-[4-[2-(diethylamino)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2-phenylprop-2-enenitrile

(E)-3-[4-[2-(diethylamino)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2-phenylprop-2-enenitrile (PubChem CID 14537251) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is (E)-3-[4-[2-(diethylamino)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-[2-(diethylamino)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2-phenylprop-2-enenitrile
PubChem CID14537251
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name(E)-3-[4-[2-(diethylamino)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2-phenylprop-2-enenitrile
SMILESCCN(CC)CCOc1ccc(/C(=C(/C#N)c2ccccc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C27H28N2O2/c1-3-29(4-2)18-19-31-25-16-12-23(13-17-25)27(22-10-14-24(30)15-11-22)26(20-28)21-8-6-5-7-9-21/h5-17,30H,3-4,18-19H2,1-2H3/b27-26-
InChIKeyQWYOSTLQEBZKOH-RQZHXJHFSA-N
XLogP5.60
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E)-3-[4-[2-(diethylamino)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2-phenylprop-2-enenitrile?
The IUPAC name of (E)-3-[4-[2-(diethylamino)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2-phenylprop-2-enenitrile (CID 14537251) is (E)-3-[4-[2-(diethylamino)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2-phenylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[2-(diethylamino)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2-phenylprop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[2-(diethylamino)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2-phenylprop-2-enenitrile is CCN(CC)CCOc1ccc(/C(=C(/C#N)c2ccccc2)c2ccc(O)cc2)cc1.
What is the InChIKey of (E)-3-[4-[2-(diethylamino)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2-phenylprop-2-enenitrile?
The InChIKey is QWYOSTLQEBZKOH-RQZHXJHFSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-3-29(4-2)18-19-31-25-16-12-23(13-17-25)27(22-10-14-24(30)15-11-22)26(20-28)21-8-6-5-7-9-21/h5-17,30H,3-4,18-19H2,1-2H3/b27-26-.
What are the key properties of (E)-3-[4-[2-(diethylamino)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2-phenylprop-2-enenitrile?
(E)-3-[4-[2-(diethylamino)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2-phenylprop-2-enenitrile has a molecular weight of 412.53 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-(diethylamino)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2-phenylprop-2-enenitrile is sourced from PubChem (CID 14537251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).