(2E,6E)-2,6-bis(quinoxalin-6-ylmethylidene)cyclohexan-1-one

C24H18N4O — CID 5322715

IUPAC(2E,6E)-2,6-bis(quinoxalin-6-ylmethylidene)cyclohexan-1-one
SMILESO=C1/C(=C/c2ccc3nccnc3c2)CCC/C1=C\c1ccc2nccnc2c1
InChIInChI=1S/C24H18N4O/c29-24-18(12-16-4-6-20-22(14-16)27-10-8-25-20)2-1-3-19(24)13-17-5-7-21-23(15-17)28-11-9-26-21/h4-15H,1-3H2/b18-12+,19-13+
InChIKeyOIJSONAETRILET-KLCVKJMQSA-N
MW378.44 g/mol
LogP4.79
Rot. Bonds2

About (2E,6E)-2,6-bis(quinoxalin-6-ylmethylidene)cyclohexan-1-one

(2E,6E)-2,6-bis(quinoxalin-6-ylmethylidene)cyclohexan-1-one (PubChem CID 5322715) has the molecular formula C24H18N4O and a molecular weight of 378.44 g/mol. Its IUPAC name is (2E,6E)-2,6-bis(quinoxalin-6-ylmethylidene)cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2,6-bis(quinoxalin-6-ylmethylidene)cyclohexan-1-one
PubChem CID5322715
Molecular FormulaC24H18N4O
Molecular Weight378.44 g/mol
Exact Mass378.15
IUPAC Name(2E,6E)-2,6-bis(quinoxalin-6-ylmethylidene)cyclohexan-1-one
SMILESO=C1/C(=C/c2ccc3nccnc3c2)CCC/C1=C\c1ccc2nccnc2c1
InChIInChI=1S/C24H18N4O/c29-24-18(12-16-4-6-20-22(14-16)27-10-8-25-20)2-1-3-19(24)13-17-5-7-21-23(15-17)28-11-9-26-21/h4-15H,1-3H2/b18-12+,19-13+
InChIKeyOIJSONAETRILET-KLCVKJMQSA-N
XLogP4.79
TPSA68.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2,6-bis(quinoxalin-6-ylmethylidene)cyclohexan-1-one?
The IUPAC name of (2E,6E)-2,6-bis(quinoxalin-6-ylmethylidene)cyclohexan-1-one (CID 5322715) is (2E,6E)-2,6-bis(quinoxalin-6-ylmethylidene)cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2,6-bis(quinoxalin-6-ylmethylidene)cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2,6-bis(quinoxalin-6-ylmethylidene)cyclohexan-1-one is O=C1/C(=C/c2ccc3nccnc3c2)CCC/C1=C\c1ccc2nccnc2c1.
What is the InChIKey of (2E,6E)-2,6-bis(quinoxalin-6-ylmethylidene)cyclohexan-1-one?
The InChIKey is OIJSONAETRILET-KLCVKJMQSA-N. The full InChI is InChI=1S/C24H18N4O/c29-24-18(12-16-4-6-20-22(14-16)27-10-8-25-20)2-1-3-19(24)13-17-5-7-21-23(15-17)28-11-9-26-21/h4-15H,1-3H2/b18-12+,19-13+.
What are the key properties of (2E,6E)-2,6-bis(quinoxalin-6-ylmethylidene)cyclohexan-1-one?
(2E,6E)-2,6-bis(quinoxalin-6-ylmethylidene)cyclohexan-1-one has a molecular weight of 378.44 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2,6-bis(quinoxalin-6-ylmethylidene)cyclohexan-1-one is sourced from PubChem (CID 5322715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).