N-[7-[(2S,3R)-3-hydroxyoxolan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide

C29H27NO8 — CID 53260253

About N-[7-[(2S,3R)-3-hydroxyoxolan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide

N-[7-[(2S,3R)-3-hydroxyoxolan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide (PubChem CID 53260253) has the molecular formula C29H27NO8 and a molecular weight of 517.53 g/mol. Its IUPAC name is N-[7-[(2S,3R)-3-hydroxyoxolan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide.

Molecular Properties

• Compound Name: N-[7-[(2S,3R)-3-hydroxyoxolan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
• PubChem CID: 53260253
• Molecular Formula: C29H27NO8
• Molecular Weight: 517.53 g/mol
• Exact Mass: 517.17
• IUPAC Name: N-[7-[(2S,3R)-3-hydroxyoxolan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
• SMILES: COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@@H]5OCC[C@H]5O)c(C)c4oc3=O)ccc2OC)c1
• InChI: InChI=1S/C29H27NO8/c1-16-24(37-29-23(31)11-12-36-29)9-7-18-15-22(28(33)38-26(16)18)30-27(32)19-8-10-25(35-3)21(14-19)17-5-4-6-20(13-17)34-2/h4-10,13-15,23,29,31H,11-12H2,1-3H3,(H,30,32)/t23-,29+/m1/s1
• InChIKey: KYFPKHJAUIGCAO-BTYSJIOQSA-N
• XLogP: 4.52
• TPSA: 116.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.53
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7-[(2S,3R)-3-hydroxyoxolan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?

The IUPAC name of N-[7-[(2S,3R)-3-hydroxyoxolan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide (CID 53260253) is N-[7-[(2S,3R)-3-hydroxyoxolan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide.

What is the SMILES notation for N-[7-[(2S,3R)-3-hydroxyoxolan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?

The canonical SMILES for N-[7-[(2S,3R)-3-hydroxyoxolan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide is COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@@H]5OCC[C@H]5O)c(C)c4oc3=O)ccc2OC)c1.

What is the InChIKey of N-[7-[(2S,3R)-3-hydroxyoxolan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?

The InChIKey is KYFPKHJAUIGCAO-BTYSJIOQSA-N. The full InChI is InChI=1S/C29H27NO8/c1-16-24(37-29-23(31)11-12-36-29)9-7-18-15-22(28(33)38-26(16)18)30-27(32)19-8-10-25(35-3)21(14-19)17-5-4-6-20(13-17)34-2/h4-10,13-15,23,29,31H,11-12H2,1-3H3,(H,30,32)/t23-,29+/m1/s1.

What are the key properties of N-[7-[(2S,3R)-3-hydroxyoxolan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?

N-[7-[(2S,3R)-3-hydroxyoxolan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide has a molecular weight of 517.53 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[(2S,3R)-3-hydroxyoxolan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 53260253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).