N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]acetamide

C₃₀H₂₇NO₇ — CID 154925321

About N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]acetamide

N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]acetamide (PubChem CID 154925321) has the molecular formula C₃₀H₂₇NO₇ and a molecular weight of 513.55 g/mol. Its IUPAC name is N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]acetamide
• PubChem CID: 154925321
• Molecular Formula: C₃₀H₂₇NO₇
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.18
• IUPAC Name: N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]acetamide
• SMILES: COc1ccc(-c2oc3c(c(C)cc4oc(=O)cc(C)c43)c2CC(=O)NCC(O)c2cccc(O)c2)cc1
• InChI: InChI=1S/C30H27NO7/c1-16-11-24-28(17(2)12-26(35)37-24)30-27(16)22(29(38-30)18-7-9-21(36-3)10-8-18)14-25(34)31-15-23(33)19-5-4-6-20(32)13-19/h4-13,23,32-33H,14-15H2,1-3H3,(H,31,34)
• InChIKey: VFFLQAHSUUOJFM-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 122.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
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-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]acetamide?

The IUPAC name of N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]acetamide (CID 154925321) is N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]acetamide.

What is the SMILES notation for N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]acetamide?

The canonical SMILES for N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]acetamide is COc1ccc(-c2oc3c(c(C)cc4oc(=O)cc(C)c43)c2CC(=O)NCC(O)c2cccc(O)c2)cc1.

What is the InChIKey of N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]acetamide?

The InChIKey is VFFLQAHSUUOJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO7/c1-16-11-24-28(17(2)12-26(35)37-24)30-27(16)22(29(38-30)18-7-9-21(36-3)10-8-18)14-25(34)31-15-23(33)19-5-4-6-20(32)13-19/h4-13,23,32-33H,14-15H2,1-3H3,(H,31,34).

What are the key properties of N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]acetamide?

N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]acetamide has a molecular weight of 513.55 g/mol, XLogP of 4.93, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]acetamide is sourced from PubChem (CID 154925321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154925321 — identifiers, structure, computed properties (public domain)

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