[6-[4-(1H-imidazol-2-yl)benzoyl]cyclohex-3-en-1-yl]-[4-(1H-imidazol-2-yl)phenyl]methanone

C26H22N4O2 — CID 23301380

IUPAC[6-[4-(1H-imidazol-2-yl)benzoyl]cyclohex-3-en-1-yl]-[4-(1H-imidazol-2-yl)phenyl]methanone
SMILESO=C(c1ccc(-c2ncc[nH]2)cc1)C1CC=CCC1C(=O)c1ccc(-c2ncc[nH]2)cc1
InChIInChI=1S/C26H22N4O2/c31-23(17-5-9-19(10-6-17)25-27-13-14-28-25)21-3-1-2-4-22(21)24(32)18-7-11-20(12-8-18)26-29-15-16-30-26/h1-2,5-16,21-22H,3-4H2,(H,27,28)(H,29,30)
InChIKeyLSGCOMKOWQJKCI-UHFFFAOYSA-N
MW422.49 g/mol
LogP5.11
Rot. Bonds6

About [6-[4-(1H-imidazol-2-yl)benzoyl]cyclohex-3-en-1-yl]-[4-(1H-imidazol-2-yl)phenyl]methanone

[6-[4-(1H-imidazol-2-yl)benzoyl]cyclohex-3-en-1-yl]-[4-(1H-imidazol-2-yl)phenyl]methanone (PubChem CID 23301380) has the molecular formula C26H22N4O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is [6-[4-(1H-imidazol-2-yl)benzoyl]cyclohex-3-en-1-yl]-[4-(1H-imidazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[6-[4-(1H-imidazol-2-yl)benzoyl]cyclohex-3-en-1-yl]-[4-(1H-imidazol-2-yl)phenyl]methanone
PubChem CID23301380
Molecular FormulaC26H22N4O2
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC Name[6-[4-(1H-imidazol-2-yl)benzoyl]cyclohex-3-en-1-yl]-[4-(1H-imidazol-2-yl)phenyl]methanone
SMILESO=C(c1ccc(-c2ncc[nH]2)cc1)C1CC=CCC1C(=O)c1ccc(-c2ncc[nH]2)cc1
InChIInChI=1S/C26H22N4O2/c31-23(17-5-9-19(10-6-17)25-27-13-14-28-25)21-3-1-2-4-22(21)24(32)18-7-11-20(12-8-18)26-29-15-16-30-26/h1-2,5-16,21-22H,3-4H2,(H,27,28)(H,29,30)
InChIKeyLSGCOMKOWQJKCI-UHFFFAOYSA-N
XLogP5.11
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[4-(1H-imidazol-2-yl)benzoyl]cyclohex-3-en-1-yl]-[4-(1H-imidazol-2-yl)phenyl]methanone?
The IUPAC name of [6-[4-(1H-imidazol-2-yl)benzoyl]cyclohex-3-en-1-yl]-[4-(1H-imidazol-2-yl)phenyl]methanone (CID 23301380) is [6-[4-(1H-imidazol-2-yl)benzoyl]cyclohex-3-en-1-yl]-[4-(1H-imidazol-2-yl)phenyl]methanone.
What is the SMILES notation for [6-[4-(1H-imidazol-2-yl)benzoyl]cyclohex-3-en-1-yl]-[4-(1H-imidazol-2-yl)phenyl]methanone?
The canonical SMILES for [6-[4-(1H-imidazol-2-yl)benzoyl]cyclohex-3-en-1-yl]-[4-(1H-imidazol-2-yl)phenyl]methanone is O=C(c1ccc(-c2ncc[nH]2)cc1)C1CC=CCC1C(=O)c1ccc(-c2ncc[nH]2)cc1.
What is the InChIKey of [6-[4-(1H-imidazol-2-yl)benzoyl]cyclohex-3-en-1-yl]-[4-(1H-imidazol-2-yl)phenyl]methanone?
The InChIKey is LSGCOMKOWQJKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2/c31-23(17-5-9-19(10-6-17)25-27-13-14-28-25)21-3-1-2-4-22(21)24(32)18-7-11-20(12-8-18)26-29-15-16-30-26/h1-2,5-16,21-22H,3-4H2,(H,27,28)(H,29,30).
What are the key properties of [6-[4-(1H-imidazol-2-yl)benzoyl]cyclohex-3-en-1-yl]-[4-(1H-imidazol-2-yl)phenyl]methanone?
[6-[4-(1H-imidazol-2-yl)benzoyl]cyclohex-3-en-1-yl]-[4-(1H-imidazol-2-yl)phenyl]methanone has a molecular weight of 422.49 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(1H-imidazol-2-yl)benzoyl]cyclohex-3-en-1-yl]-[4-(1H-imidazol-2-yl)phenyl]methanone is sourced from PubChem (CID 23301380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).