(2Z)-2-[(3Z,4aR,8aS)-3-phenacylidene-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-ylidene]-1-phenylethanone

C24H24N2O2 — CID 6478617

IUPAC(2Z)-2-[(3Z,4aR,8aS)-3-phenacylidene-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-ylidene]-1-phenylethanone
SMILESO=C(/C=C1\N[C@H]2CCCC[C@H]2N\C1=C/C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H24N2O2/c27-23(17-9-3-1-4-10-17)15-21-22(16-24(28)18-11-5-2-6-12-18)26-20-14-8-7-13-19(20)25-21/h1-6,9-12,15-16,19-20,25-26H,7-8,13-14H2/b21-15-,22-16-/t19-,20+
InChIKeyRRRCNKSFZNYVIJ-FZXNRTHUSA-N
MW372.47 g/mol
LogP4.02
Rot. Bonds4

About (2Z)-2-[(3Z,4aR,8aS)-3-phenacylidene-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-ylidene]-1-phenylethanone

(2Z)-2-[(3Z,4aR,8aS)-3-phenacylidene-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-ylidene]-1-phenylethanone (PubChem CID 6478617) has the molecular formula C24H24N2O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is (2Z)-2-[(3Z,4aR,8aS)-3-phenacylidene-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-ylidene]-1-phenylethanone.

Molecular Properties

Compound Name(2Z)-2-[(3Z,4aR,8aS)-3-phenacylidene-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-ylidene]-1-phenylethanone
PubChem CID6478617
Molecular FormulaC24H24N2O2
Molecular Weight372.47 g/mol
Exact Mass372.18
IUPAC Name(2Z)-2-[(3Z,4aR,8aS)-3-phenacylidene-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-ylidene]-1-phenylethanone
SMILESO=C(/C=C1\N[C@H]2CCCC[C@H]2N\C1=C/C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H24N2O2/c27-23(17-9-3-1-4-10-17)15-21-22(16-24(28)18-11-5-2-6-12-18)26-20-14-8-7-13-19(20)25-21/h1-6,9-12,15-16,19-20,25-26H,7-8,13-14H2/b21-15-,22-16-/t19-,20+
InChIKeyRRRCNKSFZNYVIJ-FZXNRTHUSA-N
XLogP4.02
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2Z)-2-[(3Z,4aR,8aS)-3-phenacylidene-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-ylidene]-1-phenylethanone with MolForge

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Related Compounds

(2Z)-2-[(3Z,4aR,8aR)-3-phenacylidene-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-ylidene]-1-phenylethanone
CID 5472183
2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]-1-phenylethanone
CID 59995843
(3Z,6S)-6-methyl-3-phenacylidenepiperazin-2-one
CID 5408993
(2Z)-2-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-ylidene]-1-phenylethanone
CID 177437008
2-phenacylidene-1H-indol-3-one
CID 73190948
(E)-3-cyclohexyloxy-1-phenylprop-2-en-1-one
CID 102524149
(2E)-2-phenacylidene-1H-indol-3-one
CID 82254422
(2E)-2-phenacylidenecyclopentan-1-one
CID 67785446
3-cyclopropyl-1-phenylprop-2-en-1-one
CID 74377261
2-[3-(4-cyclohexylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 4749941
(E)-3-(cyclohexylamino)-1,3-diphenylprop-2-en-1-one
CID 6186115
(1Z)-1-phenacylidenespiro[2,4-dihydroisoquinoline-3,4'-cyclohexane]-1'-carboxylic acid
CID 10155501

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3Z,4aR,8aS)-3-phenacylidene-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-ylidene]-1-phenylethanone?
The IUPAC name of (2Z)-2-[(3Z,4aR,8aS)-3-phenacylidene-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-ylidene]-1-phenylethanone (CID 6478617) is (2Z)-2-[(3Z,4aR,8aS)-3-phenacylidene-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-ylidene]-1-phenylethanone.
What is the SMILES notation for (2Z)-2-[(3Z,4aR,8aS)-3-phenacylidene-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-ylidene]-1-phenylethanone?
The canonical SMILES for (2Z)-2-[(3Z,4aR,8aS)-3-phenacylidene-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-ylidene]-1-phenylethanone is O=C(/C=C1\N[C@H]2CCCC[C@H]2N\C1=C/C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (2Z)-2-[(3Z,4aR,8aS)-3-phenacylidene-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-ylidene]-1-phenylethanone?
The InChIKey is RRRCNKSFZNYVIJ-FZXNRTHUSA-N. The full InChI is InChI=1S/C24H24N2O2/c27-23(17-9-3-1-4-10-17)15-21-22(16-24(28)18-11-5-2-6-12-18)26-20-14-8-7-13-19(20)25-21/h1-6,9-12,15-16,19-20,25-26H,7-8,13-14H2/b21-15-,22-16-/t19-,20+.
What are the key properties of (2Z)-2-[(3Z,4aR,8aS)-3-phenacylidene-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-ylidene]-1-phenylethanone?
(2Z)-2-[(3Z,4aR,8aS)-3-phenacylidene-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-ylidene]-1-phenylethanone has a molecular weight of 372.47 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3Z,4aR,8aS)-3-phenacylidene-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-ylidene]-1-phenylethanone is sourced from PubChem (CID 6478617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).