N-benzyl-5-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-2-(4-phenoxyphenyl)benzamide

C34H35NO7 — CID 73302594

About N-benzyl-5-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-2-(4-phenoxyphenyl)benzamide

N-benzyl-5-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-2-(4-phenoxyphenyl)benzamide (PubChem CID 73302594) has the molecular formula C34H35NO7 and a molecular weight of 569.65 g/mol. Its IUPAC name is N-benzyl-5-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-2-(4-phenoxyphenyl)benzamide.

Molecular Properties

• Compound Name: N-benzyl-5-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-2-(4-phenoxyphenyl)benzamide
• PubChem CID: 73302594
• Molecular Formula: C34H35NO7
• Molecular Weight: 569.65 g/mol
• Exact Mass: 569.24
• IUPAC Name: N-benzyl-5-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-2-(4-phenoxyphenyl)benzamide
• SMILES: COC1C(O)C(O)C(Oc2ccc(-c3ccc(Oc4ccccc4)cc3)c(C(=O)NCc3ccccc3)c2)OC1(C)C
• InChI: InChI=1S/C34H35NO7/c1-34(2)31(39-3)29(36)30(37)33(42-34)41-26-18-19-27(28(20-26)32(38)35-21-22-10-6-4-7-11-22)23-14-16-25(17-15-23)40-24-12-8-5-9-13-24/h4-20,29-31,33,36-37H,21H2,1-3H3,(H,35,38)
• InChIKey: ORJVIAIBWQQPAU-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 106.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.65
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-2-(4-phenoxyphenyl)benzamide?

The IUPAC name of N-benzyl-5-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-2-(4-phenoxyphenyl)benzamide (CID 73302594) is N-benzyl-5-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-2-(4-phenoxyphenyl)benzamide.

What is the SMILES notation for N-benzyl-5-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-2-(4-phenoxyphenyl)benzamide?

The canonical SMILES for N-benzyl-5-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-2-(4-phenoxyphenyl)benzamide is COC1C(O)C(O)C(Oc2ccc(-c3ccc(Oc4ccccc4)cc3)c(C(=O)NCc3ccccc3)c2)OC1(C)C.

What is the InChIKey of N-benzyl-5-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-2-(4-phenoxyphenyl)benzamide?

The InChIKey is ORJVIAIBWQQPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35NO7/c1-34(2)31(39-3)29(36)30(37)33(42-34)41-26-18-19-27(28(20-26)32(38)35-21-22-10-6-4-7-11-22)23-14-16-25(17-15-23)40-24-12-8-5-9-13-24/h4-20,29-31,33,36-37H,21H2,1-3H3,(H,35,38).

What are the key properties of N-benzyl-5-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-2-(4-phenoxyphenyl)benzamide?

N-benzyl-5-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-2-(4-phenoxyphenyl)benzamide has a molecular weight of 569.65 g/mol, XLogP of 5.33, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-5-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-2-(4-phenoxyphenyl)benzamide is sourced from PubChem (CID 73302594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).