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

C27H29NO7 — CID 163088526

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

methyl 3-phenyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoate (PubChem CID 163088526) has the molecular formula C27H29NO7 and a molecular weight of 479.53 g/mol. Its IUPAC name is methyl 3-phenyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-phenyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoate
• PubChem CID: 163088526
• Molecular Formula: C27H29NO7
• Molecular Weight: 479.53 g/mol
• Exact Mass: 479.19
• IUPAC Name: methyl 3-phenyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoate
• SMILES: COC(=O)C(Cc1ccccc1)NC(=O)COc1cc2c(c3oc(=O)cc(C)c13)CCC(C)(C)O2
• InChI: InChI=1S/C27H29NO7/c1-16-12-23(30)34-25-18-10-11-27(2,3)35-20(18)14-21(24(16)25)33-15-22(29)28-19(26(31)32-4)13-17-8-6-5-7-9-17/h5-9,12,14,19H,10-11,13,15H2,1-4H3,(H,28,29)
• InChIKey: GTJUSQUERLZILI-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 104.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.53
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
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 3-phenyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoate?

The IUPAC name of methyl 3-phenyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoate (CID 163088526) is methyl 3-phenyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoate.

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

The canonical SMILES for methyl 3-phenyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoate is COC(=O)C(Cc1ccccc1)NC(=O)COc1cc2c(c3oc(=O)cc(C)c13)CCC(C)(C)O2.

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

The InChIKey is GTJUSQUERLZILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO7/c1-16-12-23(30)34-25-18-10-11-27(2,3)35-20(18)14-21(24(16)25)33-15-22(29)28-19(26(31)32-4)13-17-8-6-5-7-9-17/h5-9,12,14,19H,10-11,13,15H2,1-4H3,(H,28,29).

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

methyl 3-phenyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoate has a molecular weight of 479.53 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-phenyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoate is sourced from PubChem (CID 163088526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).