(5-carbamoyl-1H-imidazol-4-yl) 3-phenylbut-2-enoate

C14H13N3O3 — CID 70534293

IUPAC(5-carbamoyl-1H-imidazol-4-yl) 3-phenylbut-2-enoate
SMILESCC(=CC(=O)Oc1nc[nH]c1C(N)=O)c1ccccc1
InChIInChI=1S/C14H13N3O3/c1-9(10-5-3-2-4-6-10)7-11(18)20-14-12(13(15)19)16-8-17-14/h2-8H,1H3,(H2,15,19)(H,16,17)
InChIKeyRHMBAHMUWNOUQO-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.52
Rot. Bonds4

About (5-carbamoyl-1H-imidazol-4-yl) 3-phenylbut-2-enoate

(5-carbamoyl-1H-imidazol-4-yl) 3-phenylbut-2-enoate (PubChem CID 70534293) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is (5-carbamoyl-1H-imidazol-4-yl) 3-phenylbut-2-enoate.

Molecular Properties

Compound Name(5-carbamoyl-1H-imidazol-4-yl) 3-phenylbut-2-enoate
PubChem CID70534293
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name(5-carbamoyl-1H-imidazol-4-yl) 3-phenylbut-2-enoate
SMILESCC(=CC(=O)Oc1nc[nH]c1C(N)=O)c1ccccc1
InChIInChI=1S/C14H13N3O3/c1-9(10-5-3-2-4-6-10)7-11(18)20-14-12(13(15)19)16-8-17-14/h2-8H,1H3,(H2,15,19)(H,16,17)
InChIKeyRHMBAHMUWNOUQO-UHFFFAOYSA-N
XLogP1.52
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (5-carbamoyl-1H-imidazol-4-yl) 3-phenylbut-2-enoate?
The IUPAC name of (5-carbamoyl-1H-imidazol-4-yl) 3-phenylbut-2-enoate (CID 70534293) is (5-carbamoyl-1H-imidazol-4-yl) 3-phenylbut-2-enoate.
What is the SMILES notation for (5-carbamoyl-1H-imidazol-4-yl) 3-phenylbut-2-enoate?
The canonical SMILES for (5-carbamoyl-1H-imidazol-4-yl) 3-phenylbut-2-enoate is CC(=CC(=O)Oc1nc[nH]c1C(N)=O)c1ccccc1.
What is the InChIKey of (5-carbamoyl-1H-imidazol-4-yl) 3-phenylbut-2-enoate?
The InChIKey is RHMBAHMUWNOUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-9(10-5-3-2-4-6-10)7-11(18)20-14-12(13(15)19)16-8-17-14/h2-8H,1H3,(H2,15,19)(H,16,17).
What are the key properties of (5-carbamoyl-1H-imidazol-4-yl) 3-phenylbut-2-enoate?
(5-carbamoyl-1H-imidazol-4-yl) 3-phenylbut-2-enoate has a molecular weight of 271.28 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carbamoyl-1H-imidazol-4-yl) 3-phenylbut-2-enoate is sourced from PubChem (CID 70534293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).