4-methoxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(2-phenylpropan-2-ylamino)propoxy]chromen-3-yl]benzamide

C35H40N2O5 — CID 123712746

About 4-methoxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(2-phenylpropan-2-ylamino)propoxy]chromen-3-yl]benzamide

4-methoxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(2-phenylpropan-2-ylamino)propoxy]chromen-3-yl]benzamide (PubChem CID 123712746) has the molecular formula C35H40N2O5 and a molecular weight of 568.71 g/mol. Its IUPAC name is 4-methoxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(2-phenylpropan-2-ylamino)propoxy]chromen-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(2-phenylpropan-2-ylamino)propoxy]chromen-3-yl]benzamide
• PubChem CID: 123712746
• Molecular Formula: C35H40N2O5
• Molecular Weight: 568.71 g/mol
• Exact Mass: 568.29
• IUPAC Name: 4-methoxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(2-phenylpropan-2-ylamino)propoxy]chromen-3-yl]benzamide
• SMILES: COc1ccc(C(=O)Nc2cc3ccc(OCCCNC(C)(C)c4ccccc4)c(C)c3oc2=O)cc1CC=C(C)C
• InChI: InChI=1S/C35H40N2O5/c1-23(2)13-14-25-21-27(16-18-31(25)40-6)33(38)37-29-22-26-15-17-30(24(3)32(26)42-34(29)39)41-20-10-19-36-35(4,5)28-11-8-7-9-12-28/h7-9,11-13,15-18,21-22,36H,10,14,19-20H2,1-6H3,(H,37,38)
• InChIKey: LKWODNOBMPIXBY-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 89.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.71
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(2-phenylpropan-2-ylamino)propoxy]chromen-3-yl]benzamide?

The IUPAC name of 4-methoxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(2-phenylpropan-2-ylamino)propoxy]chromen-3-yl]benzamide (CID 123712746) is 4-methoxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(2-phenylpropan-2-ylamino)propoxy]chromen-3-yl]benzamide.

What is the SMILES notation for 4-methoxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(2-phenylpropan-2-ylamino)propoxy]chromen-3-yl]benzamide?

The canonical SMILES for 4-methoxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(2-phenylpropan-2-ylamino)propoxy]chromen-3-yl]benzamide is COc1ccc(C(=O)Nc2cc3ccc(OCCCNC(C)(C)c4ccccc4)c(C)c3oc2=O)cc1CC=C(C)C.

What is the InChIKey of 4-methoxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(2-phenylpropan-2-ylamino)propoxy]chromen-3-yl]benzamide?

The InChIKey is LKWODNOBMPIXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O5/c1-23(2)13-14-25-21-27(16-18-31(25)40-6)33(38)37-29-22-26-15-17-30(24(3)32(26)42-34(29)39)41-20-10-19-36-35(4,5)28-11-8-7-9-12-28/h7-9,11-13,15-18,21-22,36H,10,14,19-20H2,1-6H3,(H,37,38).

What are the key properties of 4-methoxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(2-phenylpropan-2-ylamino)propoxy]chromen-3-yl]benzamide?

4-methoxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(2-phenylpropan-2-ylamino)propoxy]chromen-3-yl]benzamide has a molecular weight of 568.71 g/mol, XLogP of 7.16, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(2-phenylpropan-2-ylamino)propoxy]chromen-3-yl]benzamide is sourced from PubChem (CID 123712746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).