3-(4-chlorophenyl)-5-hydroxy-10-(4-octoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

C32H31ClO6 — CID 110207136

About 3-(4-chlorophenyl)-5-hydroxy-10-(4-octoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

3-(4-chlorophenyl)-5-hydroxy-10-(4-octoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (PubChem CID 110207136) has the molecular formula C32H31ClO6 and a molecular weight of 547.05 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-hydroxy-10-(4-octoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-5-hydroxy-10-(4-octoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
• PubChem CID: 110207136
• Molecular Formula: C32H31ClO6
• Molecular Weight: 547.05 g/mol
• Exact Mass: 546.18
• IUPAC Name: 3-(4-chlorophenyl)-5-hydroxy-10-(4-octoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
• SMILES: CCCCCCCCOc1ccc(C2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)cc1
• InChI: InChI=1S/C32H31ClO6/c1-2-3-4-5-6-7-16-37-23-14-10-20(11-15-23)24-17-28(35)39-27-18-26(34)30-31(36)25(19-38-32(30)29(24)27)21-8-12-22(33)13-9-21/h8-15,18-19,24,34H,2-7,16-17H2,1H3
• InChIKey: JJSVMLBUBJEKGD-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 85.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.05
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-hydroxy-10-(4-octoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The IUPAC name of 3-(4-chlorophenyl)-5-hydroxy-10-(4-octoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (CID 110207136) is 3-(4-chlorophenyl)-5-hydroxy-10-(4-octoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

What is the SMILES notation for 3-(4-chlorophenyl)-5-hydroxy-10-(4-octoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The canonical SMILES for 3-(4-chlorophenyl)-5-hydroxy-10-(4-octoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is CCCCCCCCOc1ccc(C2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)cc1.

What is the InChIKey of 3-(4-chlorophenyl)-5-hydroxy-10-(4-octoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The InChIKey is JJSVMLBUBJEKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClO6/c1-2-3-4-5-6-7-16-37-23-14-10-20(11-15-23)24-17-28(35)39-27-18-26(34)30-31(36)25(19-38-32(30)29(24)27)21-8-12-22(33)13-9-21/h8-15,18-19,24,34H,2-7,16-17H2,1H3.

What are the key properties of 3-(4-chlorophenyl)-5-hydroxy-10-(4-octoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

3-(4-chlorophenyl)-5-hydroxy-10-(4-octoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione has a molecular weight of 547.05 g/mol, XLogP of 8.00, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-5-hydroxy-10-(4-octoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is sourced from PubChem (CID 110207136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).