2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3-hydroxyphenyl)-1-phenylprop-2-en-1-one

C₂₂H₁₆N₂O₃ — CID 152751441

About 2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3-hydroxyphenyl)-1-phenylprop-2-en-1-one

2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3-hydroxyphenyl)-1-phenylprop-2-en-1-one (PubChem CID 152751441) has the molecular formula C₂₂H₁₆N₂O₃ and a molecular weight of 356.38 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3-hydroxyphenyl)-1-phenylprop-2-en-1-one.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3-hydroxyphenyl)-1-phenylprop-2-en-1-one
• PubChem CID: 152751441
• Molecular Formula: C₂₂H₁₆N₂O₃
• Molecular Weight: 356.38 g/mol
• Exact Mass: 356.12
• IUPAC Name: 2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3-hydroxyphenyl)-1-phenylprop-2-en-1-one
• SMILES: O=C(C(=C(O)c1cccc(O)c1)c1nc2ccccc2[nH]1)c1ccccc1
• InChI: InChI=1S/C22H16N2O3/c25-16-10-6-9-15(13-16)21(27)19(20(26)14-7-2-1-3-8-14)22-23-17-11-4-5-12-18(17)24-22/h1-13,25,27H,(H,23,24)
• InChIKey: VGDPIZGXIMBDBF-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 86.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.38
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3-hydroxyphenyl)-1-phenylprop-2-en-1-one?

The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3-hydroxyphenyl)-1-phenylprop-2-en-1-one (CID 152751441) is 2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3-hydroxyphenyl)-1-phenylprop-2-en-1-one.

What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3-hydroxyphenyl)-1-phenylprop-2-en-1-one?

The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3-hydroxyphenyl)-1-phenylprop-2-en-1-one is O=C(C(=C(O)c1cccc(O)c1)c1nc2ccccc2[nH]1)c1ccccc1.

What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3-hydroxyphenyl)-1-phenylprop-2-en-1-one?

The InChIKey is VGDPIZGXIMBDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O3/c25-16-10-6-9-15(13-16)21(27)19(20(26)14-7-2-1-3-8-14)22-23-17-11-4-5-12-18(17)24-22/h1-13,25,27H,(H,23,24).

What are the key properties of 2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3-hydroxyphenyl)-1-phenylprop-2-en-1-one?

2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3-hydroxyphenyl)-1-phenylprop-2-en-1-one has a molecular weight of 356.38 g/mol, XLogP of 4.58, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3-hydroxyphenyl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 152751441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152751441 — identifiers, structure, computed properties (public domain)

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