3-[3-[2-(3-fluorophenyl)-1,3-dihydrobenzimidazol-2-yl]propoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one

C36H35FN2O8 — CID 175086256

About 3-[3-[2-(3-fluorophenyl)-1,3-dihydrobenzimidazol-2-yl]propoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one

3-[3-[2-(3-fluorophenyl)-1,3-dihydrobenzimidazol-2-yl]propoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one (PubChem CID 175086256) has the molecular formula C36H35FN2O8 and a molecular weight of 642.68 g/mol. Its IUPAC name is 3-[3-[2-(3-fluorophenyl)-1,3-dihydrobenzimidazol-2-yl]propoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one.

Molecular Properties

• Compound Name: 3-[3-[2-(3-fluorophenyl)-1,3-dihydrobenzimidazol-2-yl]propoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
• PubChem CID: 175086256
• Molecular Formula: C36H35FN2O8
• Molecular Weight: 642.68 g/mol
• Exact Mass: 642.24
• IUPAC Name: 3-[3-[2-(3-fluorophenyl)-1,3-dihydrobenzimidazol-2-yl]propoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
• SMILES: COc1cc(OC)c2c(=O)c(OCCCC3(c4cccc(F)c4)Nc4ccccc4N3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
• InChI: InChI=1S/C36H35FN2O8/c1-41-24-19-27(42-2)31-28(20-24)47-33(21-16-29(43-3)34(45-5)30(17-21)44-4)35(32(31)40)46-15-9-14-36(22-10-8-11-23(37)18-22)38-25-12-6-7-13-26(25)39-36/h6-8,10-13,16-20,38-39H,9,14-15H2,1-5H3
• InChIKey: ZTWQDWBSVZERGZ-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 109.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.68
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(3-fluorophenyl)-1,3-dihydrobenzimidazol-2-yl]propoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one?

The IUPAC name of 3-[3-[2-(3-fluorophenyl)-1,3-dihydrobenzimidazol-2-yl]propoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one (CID 175086256) is 3-[3-[2-(3-fluorophenyl)-1,3-dihydrobenzimidazol-2-yl]propoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one.

What is the SMILES notation for 3-[3-[2-(3-fluorophenyl)-1,3-dihydrobenzimidazol-2-yl]propoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one?

The canonical SMILES for 3-[3-[2-(3-fluorophenyl)-1,3-dihydrobenzimidazol-2-yl]propoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one is COc1cc(OC)c2c(=O)c(OCCCC3(c4cccc(F)c4)Nc4ccccc4N3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1.

What is the InChIKey of 3-[3-[2-(3-fluorophenyl)-1,3-dihydrobenzimidazol-2-yl]propoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one?

The InChIKey is ZTWQDWBSVZERGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN2O8/c1-41-24-19-27(42-2)31-28(20-24)47-33(21-16-29(43-3)34(45-5)30(17-21)44-4)35(32(31)40)46-15-9-14-36(22-10-8-11-23(37)18-22)38-25-12-6-7-13-26(25)39-36/h6-8,10-13,16-20,38-39H,9,14-15H2,1-5H3.

What are the key properties of 3-[3-[2-(3-fluorophenyl)-1,3-dihydrobenzimidazol-2-yl]propoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one?

3-[3-[2-(3-fluorophenyl)-1,3-dihydrobenzimidazol-2-yl]propoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one has a molecular weight of 642.68 g/mol, XLogP of 7.19, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-(3-fluorophenyl)-1,3-dihydrobenzimidazol-2-yl]propoxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one is sourced from PubChem (CID 175086256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).