[3-[(E)-3-[2-(morpholine-4-carbonyloxy)phenyl]-3-oxoprop-1-enyl]phenyl] morpholine-4-carboxylate

C25H26N2O7 — CID 155533470

IUPAC[3-[(E)-3-[2-(morpholine-4-carbonyloxy)phenyl]-3-oxoprop-1-enyl]phenyl] morpholine-4-carboxylate
SMILESO=C(/C=C/c1cccc(OC(=O)N2CCOCC2)c1)c1ccccc1OC(=O)N1CCOCC1
InChIInChI=1S/C25H26N2O7/c28-22(21-6-1-2-7-23(21)34-25(30)27-12-16-32-17-13-27)9-8-19-4-3-5-20(18-19)33-24(29)26-10-14-31-15-11-26/h1-9,18H,10-17H2/b9-8+
InChIKeyQMDZVJHLRGCFIG-CMDGGOBGSA-N
MW466.49 g/mol
LogP3.24
Rot. Bonds5

About [3-[(E)-3-[2-(morpholine-4-carbonyloxy)phenyl]-3-oxoprop-1-enyl]phenyl] morpholine-4-carboxylate

[3-[(E)-3-[2-(morpholine-4-carbonyloxy)phenyl]-3-oxoprop-1-enyl]phenyl] morpholine-4-carboxylate (PubChem CID 155533470) has the molecular formula C25H26N2O7 and a molecular weight of 466.49 g/mol. Its IUPAC name is [3-[(E)-3-[2-(morpholine-4-carbonyloxy)phenyl]-3-oxoprop-1-enyl]phenyl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[3-[(E)-3-[2-(morpholine-4-carbonyloxy)phenyl]-3-oxoprop-1-enyl]phenyl] morpholine-4-carboxylate
PubChem CID155533470
Molecular FormulaC25H26N2O7
Molecular Weight466.49 g/mol
Exact Mass466.17
IUPAC Name[3-[(E)-3-[2-(morpholine-4-carbonyloxy)phenyl]-3-oxoprop-1-enyl]phenyl] morpholine-4-carboxylate
SMILESO=C(/C=C/c1cccc(OC(=O)N2CCOCC2)c1)c1ccccc1OC(=O)N1CCOCC1
InChIInChI=1S/C25H26N2O7/c28-22(21-6-1-2-7-23(21)34-25(30)27-12-16-32-17-13-27)9-8-19-4-3-5-20(18-19)33-24(29)26-10-14-31-15-11-26/h1-9,18H,10-17H2/b9-8+
InChIKeyQMDZVJHLRGCFIG-CMDGGOBGSA-N
XLogP3.24
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(E)-3-[2-(morpholine-4-carbonyloxy)phenyl]-3-oxoprop-1-enyl]phenyl] morpholine-4-carboxylate?
The IUPAC name of [3-[(E)-3-[2-(morpholine-4-carbonyloxy)phenyl]-3-oxoprop-1-enyl]phenyl] morpholine-4-carboxylate (CID 155533470) is [3-[(E)-3-[2-(morpholine-4-carbonyloxy)phenyl]-3-oxoprop-1-enyl]phenyl] morpholine-4-carboxylate.
What is the SMILES notation for [3-[(E)-3-[2-(morpholine-4-carbonyloxy)phenyl]-3-oxoprop-1-enyl]phenyl] morpholine-4-carboxylate?
The canonical SMILES for [3-[(E)-3-[2-(morpholine-4-carbonyloxy)phenyl]-3-oxoprop-1-enyl]phenyl] morpholine-4-carboxylate is O=C(/C=C/c1cccc(OC(=O)N2CCOCC2)c1)c1ccccc1OC(=O)N1CCOCC1.
What is the InChIKey of [3-[(E)-3-[2-(morpholine-4-carbonyloxy)phenyl]-3-oxoprop-1-enyl]phenyl] morpholine-4-carboxylate?
The InChIKey is QMDZVJHLRGCFIG-CMDGGOBGSA-N. The full InChI is InChI=1S/C25H26N2O7/c28-22(21-6-1-2-7-23(21)34-25(30)27-12-16-32-17-13-27)9-8-19-4-3-5-20(18-19)33-24(29)26-10-14-31-15-11-26/h1-9,18H,10-17H2/b9-8+.
What are the key properties of [3-[(E)-3-[2-(morpholine-4-carbonyloxy)phenyl]-3-oxoprop-1-enyl]phenyl] morpholine-4-carboxylate?
[3-[(E)-3-[2-(morpholine-4-carbonyloxy)phenyl]-3-oxoprop-1-enyl]phenyl] morpholine-4-carboxylate has a molecular weight of 466.49 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-3-[2-(morpholine-4-carbonyloxy)phenyl]-3-oxoprop-1-enyl]phenyl] morpholine-4-carboxylate is sourced from PubChem (CID 155533470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).