(4E)-2-bromo-4-[2-(1-dodecyl-4-pyridinylidene)ethylidene]-6-methoxycyclohexa-2,5-dien-1-one

C26H36BrNO2 — CID 177448046

IUPAC(4E)-2-bromo-4-[2-(1-dodecyl-4-pyridinylidene)ethylidene]-6-methoxycyclohexa-2,5-dien-1-one
SMILESCCCCCCCCCCCCN1C=CC(=C/C=C2/C=C(Br)C(=O)C(OC)=C2)C=C1
InChIInChI=1S/C26H36BrNO2/c1-3-4-5-6-7-8-9-10-11-12-17-28-18-15-22(16-19-28)13-14-23-20-24(27)26(29)25(21-23)30-2/h13-16,18-21H,3-12,17H2,1-2H3/b23-14-
InChIKeyXWLWLGJCVUSXLB-UCQKPKSFSA-N
MW474.48 g/mol
LogP7.49
Rot. Bonds13

About (4E)-2-bromo-4-[2-(1-dodecyl-4-pyridinylidene)ethylidene]-6-methoxycyclohexa-2,5-dien-1-one

(4E)-2-bromo-4-[2-(1-dodecyl-4-pyridinylidene)ethylidene]-6-methoxycyclohexa-2,5-dien-1-one (PubChem CID 177448046) has the molecular formula C26H36BrNO2 and a molecular weight of 474.48 g/mol. Its IUPAC name is (4E)-2-bromo-4-[2-(1-dodecyl-4-pyridinylidene)ethylidene]-6-methoxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name(4E)-2-bromo-4-[2-(1-dodecyl-4-pyridinylidene)ethylidene]-6-methoxycyclohexa-2,5-dien-1-one
PubChem CID177448046
Molecular FormulaC26H36BrNO2
Molecular Weight474.48 g/mol
Exact Mass473.19
IUPAC Name(4E)-2-bromo-4-[2-(1-dodecyl-4-pyridinylidene)ethylidene]-6-methoxycyclohexa-2,5-dien-1-one
SMILESCCCCCCCCCCCCN1C=CC(=C/C=C2/C=C(Br)C(=O)C(OC)=C2)C=C1
InChIInChI=1S/C26H36BrNO2/c1-3-4-5-6-7-8-9-10-11-12-17-28-18-15-22(16-19-28)13-14-23-20-24(27)26(29)25(21-23)30-2/h13-16,18-21H,3-12,17H2,1-2H3/b23-14-
InChIKeyXWLWLGJCVUSXLB-UCQKPKSFSA-N
XLogP7.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.48
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-butyl-4-(2-imidazol-2-ylideneethylidene)pyridine
CID 10082463
4-[2-[1-[13-[13-[4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-1-pyridinyl]tridecyldisulfanyl]tridecyl]-4-pyridinylidene]ethylidene]cyclohexa-2,5-dien-1-one
CID 101091301
1-methyl-4-(1-tetradecyl-4-pyridinylidene)pyridine;dihydrochloride
CID 172750361
2-decyl-5-methoxycyclohexa-2,5-diene-1,4-dione
CID 15091458
3-hexyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 118733915
2,6-dimethoxy-4-propylidenecyclohexa-2,5-dien-1-one
CID 11084737
2-[2-(1-butyl-4-pyridinylidene)ethylidene]-5,6-dimethylbenzimidazole
CID 14922172
1-butyl-4-[2,3,4,5,6-pentakis(1-butyl-4-pyridinylidene)cyclohexylidene]pyridine
CID 24774382
1-hexylazepine
CID 174889466
2-hydroxy-5-methoxy-3-pentylcyclohexa-2,5-diene-1,4-dione
CID 10036564
azane;1-dodecylazepine;nitroxyl
CID 174929490
2-butoxy-3,5-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 71336521

Frequently Asked Questions

What is the IUPAC name of (4E)-2-bromo-4-[2-(1-dodecyl-4-pyridinylidene)ethylidene]-6-methoxycyclohexa-2,5-dien-1-one?
The IUPAC name of (4E)-2-bromo-4-[2-(1-dodecyl-4-pyridinylidene)ethylidene]-6-methoxycyclohexa-2,5-dien-1-one (CID 177448046) is (4E)-2-bromo-4-[2-(1-dodecyl-4-pyridinylidene)ethylidene]-6-methoxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for (4E)-2-bromo-4-[2-(1-dodecyl-4-pyridinylidene)ethylidene]-6-methoxycyclohexa-2,5-dien-1-one?
The canonical SMILES for (4E)-2-bromo-4-[2-(1-dodecyl-4-pyridinylidene)ethylidene]-6-methoxycyclohexa-2,5-dien-1-one is CCCCCCCCCCCCN1C=CC(=C/C=C2/C=C(Br)C(=O)C(OC)=C2)C=C1.
What is the InChIKey of (4E)-2-bromo-4-[2-(1-dodecyl-4-pyridinylidene)ethylidene]-6-methoxycyclohexa-2,5-dien-1-one?
The InChIKey is XWLWLGJCVUSXLB-UCQKPKSFSA-N. The full InChI is InChI=1S/C26H36BrNO2/c1-3-4-5-6-7-8-9-10-11-12-17-28-18-15-22(16-19-28)13-14-23-20-24(27)26(29)25(21-23)30-2/h13-16,18-21H,3-12,17H2,1-2H3/b23-14-.
What are the key properties of (4E)-2-bromo-4-[2-(1-dodecyl-4-pyridinylidene)ethylidene]-6-methoxycyclohexa-2,5-dien-1-one?
(4E)-2-bromo-4-[2-(1-dodecyl-4-pyridinylidene)ethylidene]-6-methoxycyclohexa-2,5-dien-1-one has a molecular weight of 474.48 g/mol, XLogP of 7.49, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-bromo-4-[2-(1-dodecyl-4-pyridinylidene)ethylidene]-6-methoxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 177448046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).