7-(diethylamino)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyl)-5-methoxychromen-2-one

C31H39NO10 — CID 134912074

About 7-(diethylamino)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyl)-5-methoxychromen-2-one

7-(diethylamino)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyl)-5-methoxychromen-2-one (PubChem CID 134912074) has the molecular formula C31H39NO10 and a molecular weight of 585.65 g/mol. Its IUPAC name is 7-(diethylamino)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyl)-5-methoxychromen-2-one.

Molecular Properties

• Compound Name: 7-(diethylamino)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyl)-5-methoxychromen-2-one
• PubChem CID: 134912074
• Molecular Formula: C31H39NO10
• Molecular Weight: 585.65 g/mol
• Exact Mass: 585.26
• IUPAC Name: 7-(diethylamino)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyl)-5-methoxychromen-2-one
• SMILES: CCN(CC)c1cc(OC)c2cc(C(=O)c3ccc4c(c3)OCCOCCOCCOCCOCCO4)c(=O)oc2c1
• InChI: InChI=1S/C31H39NO10/c1-4-32(5-2)23-19-27(35-3)24-21-25(31(34)42-28(24)20-23)30(33)22-6-7-26-29(18-22)41-17-15-39-13-11-37-9-8-36-10-12-38-14-16-40-26/h6-7,18-21H,4-5,8-17H2,1-3H3
• InChIKey: BPIXCHJCDMUFMK-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 115.13 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.65
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyl)-5-methoxychromen-2-one?

The IUPAC name of 7-(diethylamino)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyl)-5-methoxychromen-2-one (CID 134912074) is 7-(diethylamino)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyl)-5-methoxychromen-2-one.

What is the SMILES notation for 7-(diethylamino)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyl)-5-methoxychromen-2-one?

The canonical SMILES for 7-(diethylamino)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyl)-5-methoxychromen-2-one is CCN(CC)c1cc(OC)c2cc(C(=O)c3ccc4c(c3)OCCOCCOCCOCCOCCO4)c(=O)oc2c1.

What is the InChIKey of 7-(diethylamino)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyl)-5-methoxychromen-2-one?

The InChIKey is BPIXCHJCDMUFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO10/c1-4-32(5-2)23-19-27(35-3)24-21-25(31(34)42-28(24)20-23)30(33)22-6-7-26-29(18-22)41-17-15-39-13-11-37-9-8-36-10-12-38-14-16-40-26/h6-7,18-21H,4-5,8-17H2,1-3H3.

What are the key properties of 7-(diethylamino)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyl)-5-methoxychromen-2-one?

7-(diethylamino)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyl)-5-methoxychromen-2-one has a molecular weight of 585.65 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(diethylamino)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyl)-5-methoxychromen-2-one is sourced from PubChem (CID 134912074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).