methyl 2-[methyl-[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]benzoate

C26H27NO7 — CID 4869245

About methyl 2-[methyl-[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]benzoate

methyl 2-[methyl-[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]benzoate (PubChem CID 4869245) has the molecular formula C26H27NO7 and a molecular weight of 465.50 g/mol. Its IUPAC name is methyl 2-[methyl-[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[methyl-[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]benzoate
• PubChem CID: 4869245
• Molecular Formula: C26H27NO7
• Molecular Weight: 465.50 g/mol
• Exact Mass: 465.18
• IUPAC Name: methyl 2-[methyl-[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]benzoate
• SMILES: COC(=O)c1ccccc1N(C)C(=O)COc1cc2c(c3oc(=O)cc(C)c13)CCC(C)(C)O2
• InChI: InChI=1S/C26H27NO7/c1-15-12-22(29)33-24-17-10-11-26(2,3)34-19(17)13-20(23(15)24)32-14-21(28)27(4)18-9-7-6-8-16(18)25(30)31-5/h6-9,12-13H,10-11,14H2,1-5H3
• InChIKey: MXLDOLBJHGRNSU-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 95.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.50
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
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 methyl 2-[methyl-[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]benzoate?

The IUPAC name of methyl 2-[methyl-[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]benzoate (CID 4869245) is methyl 2-[methyl-[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]benzoate.

What is the SMILES notation for methyl 2-[methyl-[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]benzoate?

The canonical SMILES for methyl 2-[methyl-[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]benzoate is COC(=O)c1ccccc1N(C)C(=O)COc1cc2c(c3oc(=O)cc(C)c13)CCC(C)(C)O2.

What is the InChIKey of methyl 2-[methyl-[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]benzoate?

The InChIKey is MXLDOLBJHGRNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO7/c1-15-12-22(29)33-24-17-10-11-26(2,3)34-19(17)13-20(23(15)24)32-14-21(28)27(4)18-9-7-6-8-16(18)25(30)31-5/h6-9,12-13H,10-11,14H2,1-5H3.

What are the key properties of methyl 2-[methyl-[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]benzoate?

methyl 2-[methyl-[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]benzoate has a molecular weight of 465.50 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[methyl-[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]benzoate is sourced from PubChem (CID 4869245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).