5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propyl]-4-(3,4,5-trimethoxyphenyl)-3,4-dihydrochromen-2-one

C36H45NO8 — CID 16746254

About 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propyl]-4-(3,4,5-trimethoxyphenyl)-3,4-dihydrochromen-2-one

5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propyl]-4-(3,4,5-trimethoxyphenyl)-3,4-dihydrochromen-2-one (PubChem CID 16746254) has the molecular formula C36H45NO8 and a molecular weight of 619.75 g/mol. Its IUPAC name is 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propyl]-4-(3,4,5-trimethoxyphenyl)-3,4-dihydrochromen-2-one.

Molecular Properties

• Compound Name: 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propyl]-4-(3,4,5-trimethoxyphenyl)-3,4-dihydrochromen-2-one
• PubChem CID: 16746254
• Molecular Formula: C36H45NO8
• Molecular Weight: 619.75 g/mol
• Exact Mass: 619.31
• IUPAC Name: 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propyl]-4-(3,4,5-trimethoxyphenyl)-3,4-dihydrochromen-2-one
• SMILES: COc1ccc(C(CCN2CCCC(C)C2)c2c(OC)cc(OC)c3c2OC(=O)CC3c2cc(OC)c(OC)c(OC)c2)cc1
• InChI: InChI=1S/C36H45NO8/c1-22-9-8-15-37(21-22)16-14-26(23-10-12-25(39-2)13-11-23)33-28(40-3)20-29(41-4)34-27(19-32(38)45-36(33)34)24-17-30(42-5)35(44-7)31(18-24)43-6/h10-13,17-18,20,22,26-27H,8-9,14-16,19,21H2,1-7H3
• InChIKey: YKBLRVYOYVWBGS-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 84.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.75
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propyl]-4-(3,4,5-trimethoxyphenyl)-3,4-dihydrochromen-2-one?

The IUPAC name of 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propyl]-4-(3,4,5-trimethoxyphenyl)-3,4-dihydrochromen-2-one (CID 16746254) is 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propyl]-4-(3,4,5-trimethoxyphenyl)-3,4-dihydrochromen-2-one.

What is the SMILES notation for 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propyl]-4-(3,4,5-trimethoxyphenyl)-3,4-dihydrochromen-2-one?

The canonical SMILES for 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propyl]-4-(3,4,5-trimethoxyphenyl)-3,4-dihydrochromen-2-one is COc1ccc(C(CCN2CCCC(C)C2)c2c(OC)cc(OC)c3c2OC(=O)CC3c2cc(OC)c(OC)c(OC)c2)cc1.

What is the InChIKey of 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propyl]-4-(3,4,5-trimethoxyphenyl)-3,4-dihydrochromen-2-one?

The InChIKey is YKBLRVYOYVWBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45NO8/c1-22-9-8-15-37(21-22)16-14-26(23-10-12-25(39-2)13-11-23)33-28(40-3)20-29(41-4)34-27(19-32(38)45-36(33)34)24-17-30(42-5)35(44-7)31(18-24)43-6/h10-13,17-18,20,22,26-27H,8-9,14-16,19,21H2,1-7H3.

What are the key properties of 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propyl]-4-(3,4,5-trimethoxyphenyl)-3,4-dihydrochromen-2-one?

5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propyl]-4-(3,4,5-trimethoxyphenyl)-3,4-dihydrochromen-2-one has a molecular weight of 619.75 g/mol, XLogP of 6.43, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propyl]-4-(3,4,5-trimethoxyphenyl)-3,4-dihydrochromen-2-one is sourced from PubChem (CID 16746254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).