3-benzoyl-5,7-dipropoxychromen-2-one;7-methoxy-3-(pyridine-3-carbonyl)chromen-2-one

C38H33NO9 — CID 126481992

About 3-benzoyl-5,7-dipropoxychromen-2-one;7-methoxy-3-(pyridine-3-carbonyl)chromen-2-one

3-benzoyl-5,7-dipropoxychromen-2-one;7-methoxy-3-(pyridine-3-carbonyl)chromen-2-one (PubChem CID 126481992) has the molecular formula C38H33NO9 and a molecular weight of 647.68 g/mol. Its IUPAC name is 3-benzoyl-5,7-dipropoxychromen-2-one;7-methoxy-3-(pyridine-3-carbonyl)chromen-2-one.

Molecular Properties

• Compound Name: 3-benzoyl-5,7-dipropoxychromen-2-one;7-methoxy-3-(pyridine-3-carbonyl)chromen-2-one
• PubChem CID: 126481992
• Molecular Formula: C38H33NO9
• Molecular Weight: 647.68 g/mol
• Exact Mass: 647.22
• IUPAC Name: 3-benzoyl-5,7-dipropoxychromen-2-one;7-methoxy-3-(pyridine-3-carbonyl)chromen-2-one
• SMILES: CCCOc1cc(OCCC)c2cc(C(=O)c3ccccc3)c(=O)oc2c1.COc1ccc2cc(C(=O)c3cccnc3)c(=O)oc2c1
• InChI: InChI=1S/C22H22O5.C16H11NO4/c1-3-10-25-16-12-19(26-11-4-2)17-14-18(22(24)27-20(17)13-16)21(23)15-8-6-5-7-9-15;1-20-12-5-4-10-7-13(16(19)21-14(10)8-12)15(18)11-3-2-6-17-9-11/h5-9,12-14H,3-4,10-11H2,1-2H3;2-9H,1H3
• InChIKey: XXLHEAYQIHBEDG-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 135.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.68
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-5,7-dipropoxychromen-2-one;7-methoxy-3-(pyridine-3-carbonyl)chromen-2-one?

The IUPAC name of 3-benzoyl-5,7-dipropoxychromen-2-one;7-methoxy-3-(pyridine-3-carbonyl)chromen-2-one (CID 126481992) is 3-benzoyl-5,7-dipropoxychromen-2-one;7-methoxy-3-(pyridine-3-carbonyl)chromen-2-one.

What is the SMILES notation for 3-benzoyl-5,7-dipropoxychromen-2-one;7-methoxy-3-(pyridine-3-carbonyl)chromen-2-one?

The canonical SMILES for 3-benzoyl-5,7-dipropoxychromen-2-one;7-methoxy-3-(pyridine-3-carbonyl)chromen-2-one is CCCOc1cc(OCCC)c2cc(C(=O)c3ccccc3)c(=O)oc2c1.COc1ccc2cc(C(=O)c3cccnc3)c(=O)oc2c1.

What is the InChIKey of 3-benzoyl-5,7-dipropoxychromen-2-one;7-methoxy-3-(pyridine-3-carbonyl)chromen-2-one?

The InChIKey is XXLHEAYQIHBEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5.C16H11NO4/c1-3-10-25-16-12-19(26-11-4-2)17-14-18(22(24)27-20(17)13-16)21(23)15-8-6-5-7-9-15;1-20-12-5-4-10-7-13(16(19)21-14(10)8-12)15(18)11-3-2-6-17-9-11/h5-9,12-14H,3-4,10-11H2,1-2H3;2-9H,1H3.

What are the key properties of 3-benzoyl-5,7-dipropoxychromen-2-one;7-methoxy-3-(pyridine-3-carbonyl)chromen-2-one?

3-benzoyl-5,7-dipropoxychromen-2-one;7-methoxy-3-(pyridine-3-carbonyl)chromen-2-one has a molecular weight of 647.68 g/mol, XLogP of 7.03, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzoyl-5,7-dipropoxychromen-2-one;7-methoxy-3-(pyridine-3-carbonyl)chromen-2-one is sourced from PubChem (CID 126481992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).