4-dodecyl-3,5,6,7,8-pentamethylidene-4a,8a-dihydro-1H-quinoxalin-2-one

C25H38N2O — CID 88721474

IUPAC4-dodecyl-3,5,6,7,8-pentamethylidene-4a,8a-dihydro-1H-quinoxalin-2-one
SMILESC=C1C(=C)C(=C)C2C(NC(=O)C(=C)N2CCCCCCCCCCCC)C1=C
InChIInChI=1S/C25H38N2O/c1-7-8-9-10-11-12-13-14-15-16-17-27-22(6)25(28)26-23-20(4)18(2)19(3)21(5)24(23)27/h23-24H,2-17H2,1H3,(H,26,28)
InChIKeyIBTJYGLEKXLPJN-UHFFFAOYSA-N
MW382.59 g/mol
LogP5.83
Rot. Bonds11

About 4-dodecyl-3,5,6,7,8-pentamethylidene-4a,8a-dihydro-1H-quinoxalin-2-one

4-dodecyl-3,5,6,7,8-pentamethylidene-4a,8a-dihydro-1H-quinoxalin-2-one (PubChem CID 88721474) has the molecular formula C25H38N2O and a molecular weight of 382.59 g/mol. Its IUPAC name is 4-dodecyl-3,5,6,7,8-pentamethylidene-4a,8a-dihydro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name4-dodecyl-3,5,6,7,8-pentamethylidene-4a,8a-dihydro-1H-quinoxalin-2-one
PubChem CID88721474
Molecular FormulaC25H38N2O
Molecular Weight382.59 g/mol
Exact Mass382.30
IUPAC Name4-dodecyl-3,5,6,7,8-pentamethylidene-4a,8a-dihydro-1H-quinoxalin-2-one
SMILESC=C1C(=C)C(=C)C2C(NC(=O)C(=C)N2CCCCCCCCCCCC)C1=C
InChIInChI=1S/C25H38N2O/c1-7-8-9-10-11-12-13-14-15-16-17-27-22(6)25(28)26-23-20(4)18(2)19(3)21(5)24(23)27/h23-24H,2-17H2,1H3,(H,26,28)
InChIKeyIBTJYGLEKXLPJN-UHFFFAOYSA-N
XLogP5.83
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-dodecyl-3,5,6,7,8-pentamethylidene-4a,8a-dihydro-1H-quinoxalin-2-one?
The IUPAC name of 4-dodecyl-3,5,6,7,8-pentamethylidene-4a,8a-dihydro-1H-quinoxalin-2-one (CID 88721474) is 4-dodecyl-3,5,6,7,8-pentamethylidene-4a,8a-dihydro-1H-quinoxalin-2-one.
What is the SMILES notation for 4-dodecyl-3,5,6,7,8-pentamethylidene-4a,8a-dihydro-1H-quinoxalin-2-one?
The canonical SMILES for 4-dodecyl-3,5,6,7,8-pentamethylidene-4a,8a-dihydro-1H-quinoxalin-2-one is C=C1C(=C)C(=C)C2C(NC(=O)C(=C)N2CCCCCCCCCCCC)C1=C.
What is the InChIKey of 4-dodecyl-3,5,6,7,8-pentamethylidene-4a,8a-dihydro-1H-quinoxalin-2-one?
The InChIKey is IBTJYGLEKXLPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O/c1-7-8-9-10-11-12-13-14-15-16-17-27-22(6)25(28)26-23-20(4)18(2)19(3)21(5)24(23)27/h23-24H,2-17H2,1H3,(H,26,28).
What are the key properties of 4-dodecyl-3,5,6,7,8-pentamethylidene-4a,8a-dihydro-1H-quinoxalin-2-one?
4-dodecyl-3,5,6,7,8-pentamethylidene-4a,8a-dihydro-1H-quinoxalin-2-one has a molecular weight of 382.59 g/mol, XLogP of 5.83, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecyl-3,5,6,7,8-pentamethylidene-4a,8a-dihydro-1H-quinoxalin-2-one is sourced from PubChem (CID 88721474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).