[4-[(E)-2-(morpholine-4-carbonyl)-3-oxobut-1-enyl]phenyl] imidazole-1-carboxylate

C19H19N3O5 — CID 86268395

IUPAC[4-[(E)-2-(morpholine-4-carbonyl)-3-oxobut-1-enyl]phenyl] imidazole-1-carboxylate
SMILESCC(=O)/C(=C\c1ccc(OC(=O)n2ccnc2)cc1)C(=O)N1CCOCC1
InChIInChI=1S/C19H19N3O5/c1-14(23)17(18(24)21-8-10-26-11-9-21)12-15-2-4-16(5-3-15)27-19(25)22-7-6-20-13-22/h2-7,12-13H,8-11H2,1H3/b17-12+
InChIKeyFCOMEXGZYBQKAZ-SFQUDFHCSA-N
MW369.38 g/mol
LogP1.76
Rot. Bonds4

About [4-[(E)-2-(morpholine-4-carbonyl)-3-oxobut-1-enyl]phenyl] imidazole-1-carboxylate

[4-[(E)-2-(morpholine-4-carbonyl)-3-oxobut-1-enyl]phenyl] imidazole-1-carboxylate (PubChem CID 86268395) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is [4-[(E)-2-(morpholine-4-carbonyl)-3-oxobut-1-enyl]phenyl] imidazole-1-carboxylate.

Molecular Properties

Compound Name[4-[(E)-2-(morpholine-4-carbonyl)-3-oxobut-1-enyl]phenyl] imidazole-1-carboxylate
PubChem CID86268395
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name[4-[(E)-2-(morpholine-4-carbonyl)-3-oxobut-1-enyl]phenyl] imidazole-1-carboxylate
SMILESCC(=O)/C(=C\c1ccc(OC(=O)n2ccnc2)cc1)C(=O)N1CCOCC1
InChIInChI=1S/C19H19N3O5/c1-14(23)17(18(24)21-8-10-26-11-9-21)12-15-2-4-16(5-3-15)27-19(25)22-7-6-20-13-22/h2-7,12-13H,8-11H2,1H3/b17-12+
InChIKeyFCOMEXGZYBQKAZ-SFQUDFHCSA-N
XLogP1.76
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(morpholine-4-carbonyl)-3-oxobut-1-enyl]phenyl] imidazole-1-carboxylate?
The IUPAC name of [4-[(E)-2-(morpholine-4-carbonyl)-3-oxobut-1-enyl]phenyl] imidazole-1-carboxylate (CID 86268395) is [4-[(E)-2-(morpholine-4-carbonyl)-3-oxobut-1-enyl]phenyl] imidazole-1-carboxylate.
What is the SMILES notation for [4-[(E)-2-(morpholine-4-carbonyl)-3-oxobut-1-enyl]phenyl] imidazole-1-carboxylate?
The canonical SMILES for [4-[(E)-2-(morpholine-4-carbonyl)-3-oxobut-1-enyl]phenyl] imidazole-1-carboxylate is CC(=O)/C(=C\c1ccc(OC(=O)n2ccnc2)cc1)C(=O)N1CCOCC1.
What is the InChIKey of [4-[(E)-2-(morpholine-4-carbonyl)-3-oxobut-1-enyl]phenyl] imidazole-1-carboxylate?
The InChIKey is FCOMEXGZYBQKAZ-SFQUDFHCSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-14(23)17(18(24)21-8-10-26-11-9-21)12-15-2-4-16(5-3-15)27-19(25)22-7-6-20-13-22/h2-7,12-13H,8-11H2,1H3/b17-12+.
What are the key properties of [4-[(E)-2-(morpholine-4-carbonyl)-3-oxobut-1-enyl]phenyl] imidazole-1-carboxylate?
[4-[(E)-2-(morpholine-4-carbonyl)-3-oxobut-1-enyl]phenyl] imidazole-1-carboxylate has a molecular weight of 369.38 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(morpholine-4-carbonyl)-3-oxobut-1-enyl]phenyl] imidazole-1-carboxylate is sourced from PubChem (CID 86268395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).