6-benzyl-2-(3,4-dihydroxyphenyl)-3,5,7-tris(phenylmethoxy)chromen-4-one

C43H34O7 — CID 18703867

About 6-benzyl-2-(3,4-dihydroxyphenyl)-3,5,7-tris(phenylmethoxy)chromen-4-one

6-benzyl-2-(3,4-dihydroxyphenyl)-3,5,7-tris(phenylmethoxy)chromen-4-one (PubChem CID 18703867) has the molecular formula C43H34O7 and a molecular weight of 662.74 g/mol. Its IUPAC name is 6-benzyl-2-(3,4-dihydroxyphenyl)-3,5,7-tris(phenylmethoxy)chromen-4-one.

Molecular Properties

• Compound Name: 6-benzyl-2-(3,4-dihydroxyphenyl)-3,5,7-tris(phenylmethoxy)chromen-4-one
• PubChem CID: 18703867
• Molecular Formula: C43H34O7
• Molecular Weight: 662.74 g/mol
• Exact Mass: 662.23
• IUPAC Name: 6-benzyl-2-(3,4-dihydroxyphenyl)-3,5,7-tris(phenylmethoxy)chromen-4-one
• SMILES: O=c1c(OCc2ccccc2)c(-c2ccc(O)c(O)c2)oc2cc(OCc3ccccc3)c(Cc3ccccc3)c(OCc3ccccc3)c12
• InChI: InChI=1S/C43H34O7/c44-35-22-21-33(24-36(35)45)41-43(49-28-32-19-11-4-12-20-32)40(46)39-38(50-41)25-37(47-26-30-15-7-2-8-16-30)34(23-29-13-5-1-6-14-29)42(39)48-27-31-17-9-3-10-18-31/h1-22,24-25,44-45H,23,26-28H2
• InChIKey: HJSTVYGUVFDRRE-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 98.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.74
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-(3,4-dihydroxyphenyl)-3,5,7-tris(phenylmethoxy)chromen-4-one?

The IUPAC name of 6-benzyl-2-(3,4-dihydroxyphenyl)-3,5,7-tris(phenylmethoxy)chromen-4-one (CID 18703867) is 6-benzyl-2-(3,4-dihydroxyphenyl)-3,5,7-tris(phenylmethoxy)chromen-4-one.

What is the SMILES notation for 6-benzyl-2-(3,4-dihydroxyphenyl)-3,5,7-tris(phenylmethoxy)chromen-4-one?

The canonical SMILES for 6-benzyl-2-(3,4-dihydroxyphenyl)-3,5,7-tris(phenylmethoxy)chromen-4-one is O=c1c(OCc2ccccc2)c(-c2ccc(O)c(O)c2)oc2cc(OCc3ccccc3)c(Cc3ccccc3)c(OCc3ccccc3)c12.

What is the InChIKey of 6-benzyl-2-(3,4-dihydroxyphenyl)-3,5,7-tris(phenylmethoxy)chromen-4-one?

The InChIKey is HJSTVYGUVFDRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34O7/c44-35-22-21-33(24-36(35)45)41-43(49-28-32-19-11-4-12-20-32)40(46)39-38(50-41)25-37(47-26-30-15-7-2-8-16-30)34(23-29-13-5-1-6-14-29)42(39)48-27-31-17-9-3-10-18-31/h1-22,24-25,44-45H,23,26-28H2.

What are the key properties of 6-benzyl-2-(3,4-dihydroxyphenyl)-3,5,7-tris(phenylmethoxy)chromen-4-one?

6-benzyl-2-(3,4-dihydroxyphenyl)-3,5,7-tris(phenylmethoxy)chromen-4-one has a molecular weight of 662.74 g/mol, XLogP of 9.20, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-benzyl-2-(3,4-dihydroxyphenyl)-3,5,7-tris(phenylmethoxy)chromen-4-one is sourced from PubChem (CID 18703867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).