(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C26H31NO7 — CID 3823673

About (8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 3823673) has the molecular formula C26H31NO7 and a molecular weight of 469.53 g/mol. Its IUPAC name is (8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

• Compound Name: (8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
• PubChem CID: 3823673
• Molecular Formula: C26H31NO7
• Molecular Weight: 469.53 g/mol
• Exact Mass: 469.21
• IUPAC Name: (8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
• SMILES: COc1ccc2c(c1)c(=O)oc1c(C)c(OC(=O)C(CC(C)C)NC(=O)OC(C)(C)C)ccc12
• InChI: InChI=1S/C26H31NO7/c1-14(2)12-20(27-25(30)34-26(4,5)6)24(29)32-21-11-10-18-17-9-8-16(31-7)13-19(17)23(28)33-22(18)15(21)3/h8-11,13-14,20H,12H2,1-7H3,(H,27,30)
• InChIKey: LGMFVLAHOWHQGX-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 104.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.53
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The IUPAC name of (8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 3823673) is (8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

What is the SMILES notation for (8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The canonical SMILES for (8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is COc1ccc2c(c1)c(=O)oc1c(C)c(OC(=O)C(CC(C)C)NC(=O)OC(C)(C)C)ccc12.

What is the InChIKey of (8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The InChIKey is LGMFVLAHOWHQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO7/c1-14(2)12-20(27-25(30)34-26(4,5)6)24(29)32-21-11-10-18-17-9-8-16(31-7)13-19(17)23(28)33-22(18)15(21)3/h8-11,13-14,20H,12H2,1-7H3,(H,27,30).

What are the key properties of (8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 469.53 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 3823673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).