(E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]-2,3-diphenylprop-2-enenitrile

C27H26N2O2 — CID 134149624

IUPAC(E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]-2,3-diphenylprop-2-enenitrile
SMILESN#C/C(=C(\c1ccccc1)c1ccc(OCCN2CCOCC2)cc1)c1ccccc1
InChIInChI=1S/C27H26N2O2/c28-21-26(22-7-3-1-4-8-22)27(23-9-5-2-6-10-23)24-11-13-25(14-12-24)31-20-17-29-15-18-30-19-16-29/h1-14H,15-20H2/b27-26-
InChIKeyAYHUFFFAHBVFBW-RQZHXJHFSA-N
MW410.52 g/mol
LogP4.88
Rot. Bonds7

About (E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]-2,3-diphenylprop-2-enenitrile

(E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]-2,3-diphenylprop-2-enenitrile (PubChem CID 134149624) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is (E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]-2,3-diphenylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]-2,3-diphenylprop-2-enenitrile
PubChem CID134149624
Molecular FormulaC27H26N2O2
Molecular Weight410.52 g/mol
Exact Mass410.20
IUPAC Name(E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]-2,3-diphenylprop-2-enenitrile
SMILESN#C/C(=C(\c1ccccc1)c1ccc(OCCN2CCOCC2)cc1)c1ccccc1
InChIInChI=1S/C27H26N2O2/c28-21-26(22-7-3-1-4-8-22)27(23-9-5-2-6-10-23)24-11-13-25(14-12-24)31-20-17-29-15-18-30-19-16-29/h1-14H,15-20H2/b27-26-
InChIKeyAYHUFFFAHBVFBW-RQZHXJHFSA-N
XLogP4.88
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.88
H-Bond Donors ≤ 50
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-morpholin-4-ylethoxy)phenyl]-2,3-diphenylprop-2-enenitrile?
The IUPAC name of (E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]-2,3-diphenylprop-2-enenitrile (CID 134149624) is (E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]-2,3-diphenylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]-2,3-diphenylprop-2-enenitrile?
The canonical SMILES for (E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]-2,3-diphenylprop-2-enenitrile is N#C/C(=C(\c1ccccc1)c1ccc(OCCN2CCOCC2)cc1)c1ccccc1.
What is the InChIKey of (E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]-2,3-diphenylprop-2-enenitrile?
The InChIKey is AYHUFFFAHBVFBW-RQZHXJHFSA-N. The full InChI is InChI=1S/C27H26N2O2/c28-21-26(22-7-3-1-4-8-22)27(23-9-5-2-6-10-23)24-11-13-25(14-12-24)31-20-17-29-15-18-30-19-16-29/h1-14H,15-20H2/b27-26-.
What are the key properties of (E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]-2,3-diphenylprop-2-enenitrile?
(E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]-2,3-diphenylprop-2-enenitrile has a molecular weight of 410.52 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]-2,3-diphenylprop-2-enenitrile is sourced from PubChem (CID 134149624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).