3-[1-(6-chloro-3-pyridinyl)pentan-2-yloxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one

C30H32ClNO8 — CID 174051115

About 3-[1-(6-chloro-3-pyridinyl)pentan-2-yloxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one

3-[1-(6-chloro-3-pyridinyl)pentan-2-yloxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one (PubChem CID 174051115) has the molecular formula C30H32ClNO8 and a molecular weight of 570.04 g/mol. Its IUPAC name is 3-[1-(6-chloro-3-pyridinyl)pentan-2-yloxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one.

Molecular Properties

• Compound Name: 3-[1-(6-chloro-3-pyridinyl)pentan-2-yloxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
• PubChem CID: 174051115
• Molecular Formula: C30H32ClNO8
• Molecular Weight: 570.04 g/mol
• Exact Mass: 569.18
• IUPAC Name: 3-[1-(6-chloro-3-pyridinyl)pentan-2-yloxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
• SMILES: CCCC(Cc1ccc(Cl)nc1)Oc1c(-c2cc(OC)c(OC)c(OC)c2)oc2cc(OC)cc(OC)c2c1=O
• InChI: InChI=1S/C30H32ClNO8/c1-7-8-19(11-17-9-10-25(31)32-16-17)39-30-27(33)26-21(35-3)14-20(34-2)15-22(26)40-28(30)18-12-23(36-4)29(38-6)24(13-18)37-5/h9-10,12-16,19H,7-8,11H2,1-6H3
• InChIKey: CZQQNIFQKPZLDW-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 98.48 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.04
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-(6-chloro-3-pyridinyl)pentan-2-yloxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one?

The IUPAC name of 3-[1-(6-chloro-3-pyridinyl)pentan-2-yloxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one (CID 174051115) is 3-[1-(6-chloro-3-pyridinyl)pentan-2-yloxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one.

What is the SMILES notation for 3-[1-(6-chloro-3-pyridinyl)pentan-2-yloxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one?

The canonical SMILES for 3-[1-(6-chloro-3-pyridinyl)pentan-2-yloxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one is CCCC(Cc1ccc(Cl)nc1)Oc1c(-c2cc(OC)c(OC)c(OC)c2)oc2cc(OC)cc(OC)c2c1=O.

What is the InChIKey of 3-[1-(6-chloro-3-pyridinyl)pentan-2-yloxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one?

The InChIKey is CZQQNIFQKPZLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClNO8/c1-7-8-19(11-17-9-10-25(31)32-16-17)39-30-27(33)26-21(35-3)14-20(34-2)15-22(26)40-28(30)18-12-23(36-4)29(38-6)24(13-18)37-5/h9-10,12-16,19H,7-8,11H2,1-6H3.

What are the key properties of 3-[1-(6-chloro-3-pyridinyl)pentan-2-yloxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one?

3-[1-(6-chloro-3-pyridinyl)pentan-2-yloxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one has a molecular weight of 570.04 g/mol, XLogP of 6.34, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(6-chloro-3-pyridinyl)pentan-2-yloxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one is sourced from PubChem (CID 174051115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).