(5Z)-3-[3-(1H-benzimidazol-2-yl)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one

C30H22N4O2 — CID 13227298

IUPAC(5Z)-3-[3-(1H-benzimidazol-2-yl)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one
SMILESCOc1ccc(/C=C2\N=C(c3ccccc3)N(c3cccc(-c4nc5ccccc5[nH]4)c3)C2=O)cc1
InChIInChI=1S/C30H22N4O2/c1-36-24-16-14-20(15-17-24)18-27-30(35)34(29(33-27)21-8-3-2-4-9-21)23-11-7-10-22(19-23)28-31-25-12-5-6-13-26(25)32-28/h2-19H,1H3,(H,31,32)/b27-18-
InChIKeyXKNBCLJJCCNQNI-IMRQLAEWSA-N
MW470.53 g/mol
LogP6.07
Rot. Bonds5

About (5Z)-3-[3-(1H-benzimidazol-2-yl)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one

(5Z)-3-[3-(1H-benzimidazol-2-yl)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one (PubChem CID 13227298) has the molecular formula C30H22N4O2 and a molecular weight of 470.53 g/mol. Its IUPAC name is (5Z)-3-[3-(1H-benzimidazol-2-yl)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one.

Molecular Properties

Compound Name(5Z)-3-[3-(1H-benzimidazol-2-yl)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one
PubChem CID13227298
Molecular FormulaC30H22N4O2
Molecular Weight470.53 g/mol
Exact Mass470.17
IUPAC Name(5Z)-3-[3-(1H-benzimidazol-2-yl)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one
SMILESCOc1ccc(/C=C2\N=C(c3ccccc3)N(c3cccc(-c4nc5ccccc5[nH]4)c3)C2=O)cc1
InChIInChI=1S/C30H22N4O2/c1-36-24-16-14-20(15-17-24)18-27-30(35)34(29(33-27)21-8-3-2-4-9-21)23-11-7-10-22(19-23)28-31-25-12-5-6-13-26(25)32-28/h2-19H,1H3,(H,31,32)/b27-18-
InChIKeyXKNBCLJJCCNQNI-IMRQLAEWSA-N
XLogP6.07
TPSA70.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[3-(1H-benzimidazol-2-yl)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one?
The IUPAC name of (5Z)-3-[3-(1H-benzimidazol-2-yl)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one (CID 13227298) is (5Z)-3-[3-(1H-benzimidazol-2-yl)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one.
What is the SMILES notation for (5Z)-3-[3-(1H-benzimidazol-2-yl)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one?
The canonical SMILES for (5Z)-3-[3-(1H-benzimidazol-2-yl)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one is COc1ccc(/C=C2\N=C(c3ccccc3)N(c3cccc(-c4nc5ccccc5[nH]4)c3)C2=O)cc1.
What is the InChIKey of (5Z)-3-[3-(1H-benzimidazol-2-yl)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one?
The InChIKey is XKNBCLJJCCNQNI-IMRQLAEWSA-N. The full InChI is InChI=1S/C30H22N4O2/c1-36-24-16-14-20(15-17-24)18-27-30(35)34(29(33-27)21-8-3-2-4-9-21)23-11-7-10-22(19-23)28-31-25-12-5-6-13-26(25)32-28/h2-19H,1H3,(H,31,32)/b27-18-.
What are the key properties of (5Z)-3-[3-(1H-benzimidazol-2-yl)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one?
(5Z)-3-[3-(1H-benzimidazol-2-yl)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one has a molecular weight of 470.53 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[3-(1H-benzimidazol-2-yl)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one is sourced from PubChem (CID 13227298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).