(E)-2-(morpholine-4-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile

C20H18N2O3 — CID 829590

IUPAC(E)-2-(morpholine-4-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cccc(Oc2ccccc2)c1)C(=O)N1CCOCC1
InChIInChI=1S/C20H18N2O3/c21-15-17(20(23)22-9-11-24-12-10-22)13-16-5-4-8-19(14-16)25-18-6-2-1-3-7-18/h1-8,13-14H,9-12H2/b17-13+
InChIKeyFCALUMRONOOSMX-GHRIWEEISA-N
MW334.38 g/mol
LogP3.24
Rot. Bonds4

About (E)-2-(morpholine-4-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile

(E)-2-(morpholine-4-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile (PubChem CID 829590) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is (E)-2-(morpholine-4-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(morpholine-4-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile
PubChem CID829590
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name(E)-2-(morpholine-4-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cccc(Oc2ccccc2)c1)C(=O)N1CCOCC1
InChIInChI=1S/C20H18N2O3/c21-15-17(20(23)22-9-11-24-12-10-22)13-16-5-4-8-19(14-16)25-18-6-2-1-3-7-18/h1-8,13-14H,9-12H2/b17-13+
InChIKeyFCALUMRONOOSMX-GHRIWEEISA-N
XLogP3.24
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(morpholine-4-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(morpholine-4-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile (CID 829590) is (E)-2-(morpholine-4-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(morpholine-4-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(morpholine-4-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile is N#C/C(=C\c1cccc(Oc2ccccc2)c1)C(=O)N1CCOCC1.
What is the InChIKey of (E)-2-(morpholine-4-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile?
The InChIKey is FCALUMRONOOSMX-GHRIWEEISA-N. The full InChI is InChI=1S/C20H18N2O3/c21-15-17(20(23)22-9-11-24-12-10-22)13-16-5-4-8-19(14-16)25-18-6-2-1-3-7-18/h1-8,13-14H,9-12H2/b17-13+.
What are the key properties of (E)-2-(morpholine-4-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile?
(E)-2-(morpholine-4-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile has a molecular weight of 334.38 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(morpholine-4-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 829590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).