(5E)-5-ethylidene-2-phenyl-3-(pyridin-4-ylmethyl)imidazol-4-one

C17H15N3O — CID 70681332

IUPAC(5E)-5-ethylidene-2-phenyl-3-(pyridin-4-ylmethyl)imidazol-4-one
SMILESC/C=C1/N=C(c2ccccc2)N(Cc2ccncc2)C1=O
InChIInChI=1S/C17H15N3O/c1-2-15-17(21)20(12-13-8-10-18-11-9-13)16(19-15)14-6-4-3-5-7-14/h2-11H,12H2,1H3/b15-2+
InChIKeyMQIXDNYPYYPNAP-RSSMCMFDSA-N
MW277.33 g/mol
LogP2.77
Rot. Bonds3

About (5E)-5-ethylidene-2-phenyl-3-(pyridin-4-ylmethyl)imidazol-4-one

(5E)-5-ethylidene-2-phenyl-3-(pyridin-4-ylmethyl)imidazol-4-one (PubChem CID 70681332) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is (5E)-5-ethylidene-2-phenyl-3-(pyridin-4-ylmethyl)imidazol-4-one.

Molecular Properties

Compound Name(5E)-5-ethylidene-2-phenyl-3-(pyridin-4-ylmethyl)imidazol-4-one
PubChem CID70681332
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name(5E)-5-ethylidene-2-phenyl-3-(pyridin-4-ylmethyl)imidazol-4-one
SMILESC/C=C1/N=C(c2ccccc2)N(Cc2ccncc2)C1=O
InChIInChI=1S/C17H15N3O/c1-2-15-17(21)20(12-13-8-10-18-11-9-13)16(19-15)14-6-4-3-5-7-14/h2-11H,12H2,1H3/b15-2+
InChIKeyMQIXDNYPYYPNAP-RSSMCMFDSA-N
XLogP2.77
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (5E)-5-ethylidene-2-phenyl-3-(pyridin-4-ylmethyl)imidazol-4-one?
The IUPAC name of (5E)-5-ethylidene-2-phenyl-3-(pyridin-4-ylmethyl)imidazol-4-one (CID 70681332) is (5E)-5-ethylidene-2-phenyl-3-(pyridin-4-ylmethyl)imidazol-4-one.
What is the SMILES notation for (5E)-5-ethylidene-2-phenyl-3-(pyridin-4-ylmethyl)imidazol-4-one?
The canonical SMILES for (5E)-5-ethylidene-2-phenyl-3-(pyridin-4-ylmethyl)imidazol-4-one is C/C=C1/N=C(c2ccccc2)N(Cc2ccncc2)C1=O.
What is the InChIKey of (5E)-5-ethylidene-2-phenyl-3-(pyridin-4-ylmethyl)imidazol-4-one?
The InChIKey is MQIXDNYPYYPNAP-RSSMCMFDSA-N. The full InChI is InChI=1S/C17H15N3O/c1-2-15-17(21)20(12-13-8-10-18-11-9-13)16(19-15)14-6-4-3-5-7-14/h2-11H,12H2,1H3/b15-2+.
What are the key properties of (5E)-5-ethylidene-2-phenyl-3-(pyridin-4-ylmethyl)imidazol-4-one?
(5E)-5-ethylidene-2-phenyl-3-(pyridin-4-ylmethyl)imidazol-4-one has a molecular weight of 277.33 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-ethylidene-2-phenyl-3-(pyridin-4-ylmethyl)imidazol-4-one is sourced from PubChem (CID 70681332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).