N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-(3-methylphenyl)benzamide

C32H33NO7 — CID 155480859

About N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-(3-methylphenyl)benzamide

N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-(3-methylphenyl)benzamide (PubChem CID 155480859) has the molecular formula C32H33NO7 and a molecular weight of 543.62 g/mol. Its IUPAC name is N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-(3-methylphenyl)benzamide.

Molecular Properties

• Compound Name: N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-(3-methylphenyl)benzamide
• PubChem CID: 155480859
• Molecular Formula: C32H33NO7
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.23
• IUPAC Name: N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-(3-methylphenyl)benzamide
• SMILES: COC1CC[C@H](Oc2ccc3c(O)c(NC(=O)c4cccc(-c5cccc(C)c5)c4)c(=O)oc3c2C)OC1(C)C
• InChI: InChI=1S/C32H33NO7/c1-18-8-6-9-20(16-18)21-10-7-11-22(17-21)30(35)33-27-28(34)23-12-13-24(19(2)29(23)39-31(27)36)38-26-15-14-25(37-5)32(3,4)40-26/h6-13,16-17,25-26,34H,14-15H2,1-5H3,(H,33,35)/t25?,26-/m1/s1
• InChIKey: HLCSAFXCEKOFEV-FXDYGKIASA-N
• XLogP: 6.34
• TPSA: 107.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-(3-methylphenyl)benzamide?

The IUPAC name of N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-(3-methylphenyl)benzamide (CID 155480859) is N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-(3-methylphenyl)benzamide.

What is the SMILES notation for N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-(3-methylphenyl)benzamide?

The canonical SMILES for N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-(3-methylphenyl)benzamide is COC1CC[C@H](Oc2ccc3c(O)c(NC(=O)c4cccc(-c5cccc(C)c5)c4)c(=O)oc3c2C)OC1(C)C.

What is the InChIKey of N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-(3-methylphenyl)benzamide?

The InChIKey is HLCSAFXCEKOFEV-FXDYGKIASA-N. The full InChI is InChI=1S/C32H33NO7/c1-18-8-6-9-20(16-18)21-10-7-11-22(17-21)30(35)33-27-28(34)23-12-13-24(19(2)29(23)39-31(27)36)38-26-15-14-25(37-5)32(3,4)40-26/h6-13,16-17,25-26,34H,14-15H2,1-5H3,(H,33,35)/t25?,26-/m1/s1.

What are the key properties of N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-(3-methylphenyl)benzamide?

N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-(3-methylphenyl)benzamide has a molecular weight of 543.62 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-hydroxy-7-[(2R,5R)-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-3-(3-methylphenyl)benzamide is sourced from PubChem (CID 155480859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).