1-(2,6-dimethyl-4-phenylquinolin-3-yl)-3-quinoxalin-5-ylprop-2-en-1-one

C28H21N3O — CID 71916499

IUPAC1-(2,6-dimethyl-4-phenylquinolin-3-yl)-3-quinoxalin-5-ylprop-2-en-1-one
SMILESCc1ccc2nc(C)c(C(=O)C=Cc3cccc4nccnc34)c(-c3ccccc3)c2c1
InChIInChI=1S/C28H21N3O/c1-18-11-13-23-22(17-18)27(20-7-4-3-5-8-20)26(19(2)31-23)25(32)14-12-21-9-6-10-24-28(21)30-16-15-29-24/h3-17H,1-2H3
InChIKeyPFZGGEXPAHXHIE-UHFFFAOYSA-N
MW415.50 g/mol
LogP6.36
Rot. Bonds4

About 1-(2,6-dimethyl-4-phenylquinolin-3-yl)-3-quinoxalin-5-ylprop-2-en-1-one

1-(2,6-dimethyl-4-phenylquinolin-3-yl)-3-quinoxalin-5-ylprop-2-en-1-one (PubChem CID 71916499) has the molecular formula C28H21N3O and a molecular weight of 415.50 g/mol. Its IUPAC name is 1-(2,6-dimethyl-4-phenylquinolin-3-yl)-3-quinoxalin-5-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-(2,6-dimethyl-4-phenylquinolin-3-yl)-3-quinoxalin-5-ylprop-2-en-1-one
PubChem CID71916499
Molecular FormulaC28H21N3O
Molecular Weight415.50 g/mol
Exact Mass415.17
IUPAC Name1-(2,6-dimethyl-4-phenylquinolin-3-yl)-3-quinoxalin-5-ylprop-2-en-1-one
SMILESCc1ccc2nc(C)c(C(=O)C=Cc3cccc4nccnc34)c(-c3ccccc3)c2c1
InChIInChI=1S/C28H21N3O/c1-18-11-13-23-22(17-18)27(20-7-4-3-5-8-20)26(19(2)31-23)25(32)14-12-21-9-6-10-24-28(21)30-16-15-29-24/h3-17H,1-2H3
InChIKeyPFZGGEXPAHXHIE-UHFFFAOYSA-N
XLogP6.36
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.50
LogP ≤ 56.36
H-Bond Donors ≤ 50
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 1-(2,6-dimethyl-4-phenylquinolin-3-yl)-3-quinoxalin-5-ylprop-2-en-1-one?
The IUPAC name of 1-(2,6-dimethyl-4-phenylquinolin-3-yl)-3-quinoxalin-5-ylprop-2-en-1-one (CID 71916499) is 1-(2,6-dimethyl-4-phenylquinolin-3-yl)-3-quinoxalin-5-ylprop-2-en-1-one.
What is the SMILES notation for 1-(2,6-dimethyl-4-phenylquinolin-3-yl)-3-quinoxalin-5-ylprop-2-en-1-one?
The canonical SMILES for 1-(2,6-dimethyl-4-phenylquinolin-3-yl)-3-quinoxalin-5-ylprop-2-en-1-one is Cc1ccc2nc(C)c(C(=O)C=Cc3cccc4nccnc34)c(-c3ccccc3)c2c1.
What is the InChIKey of 1-(2,6-dimethyl-4-phenylquinolin-3-yl)-3-quinoxalin-5-ylprop-2-en-1-one?
The InChIKey is PFZGGEXPAHXHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O/c1-18-11-13-23-22(17-18)27(20-7-4-3-5-8-20)26(19(2)31-23)25(32)14-12-21-9-6-10-24-28(21)30-16-15-29-24/h3-17H,1-2H3.
What are the key properties of 1-(2,6-dimethyl-4-phenylquinolin-3-yl)-3-quinoxalin-5-ylprop-2-en-1-one?
1-(2,6-dimethyl-4-phenylquinolin-3-yl)-3-quinoxalin-5-ylprop-2-en-1-one has a molecular weight of 415.50 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethyl-4-phenylquinolin-3-yl)-3-quinoxalin-5-ylprop-2-en-1-one is sourced from PubChem (CID 71916499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).