3-(4-chlorophenyl)-5-hydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

C27H19ClO8 — CID 110205902

About 3-(4-chlorophenyl)-5-hydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

3-(4-chlorophenyl)-5-hydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (PubChem CID 110205902) has the molecular formula C27H19ClO8 and a molecular weight of 506.89 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-hydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-5-hydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
• PubChem CID: 110205902
• Molecular Formula: C27H19ClO8
• Molecular Weight: 506.89 g/mol
• Exact Mass: 506.08
• IUPAC Name: 3-(4-chlorophenyl)-5-hydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
• SMILES: COc1cc(C2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)cc2c1OCCO2
• InChI: InChI=1S/C27H19ClO8/c1-32-20-8-14(9-21-26(20)34-7-6-33-21)16-10-22(30)36-19-11-18(29)24-25(31)17(12-35-27(24)23(16)19)13-2-4-15(28)5-3-13/h2-5,8-9,11-12,16,29H,6-7,10H2,1H3
• InChIKey: BQXCRGMFSCPDOG-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 104.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.89
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-hydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The IUPAC name of 3-(4-chlorophenyl)-5-hydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (CID 110205902) is 3-(4-chlorophenyl)-5-hydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

What is the SMILES notation for 3-(4-chlorophenyl)-5-hydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The canonical SMILES for 3-(4-chlorophenyl)-5-hydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is COc1cc(C2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)cc2c1OCCO2.

What is the InChIKey of 3-(4-chlorophenyl)-5-hydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The InChIKey is BQXCRGMFSCPDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClO8/c1-32-20-8-14(9-21-26(20)34-7-6-33-21)16-10-22(30)36-19-11-18(29)24-25(31)17(12-35-27(24)23(16)19)13-2-4-15(28)5-3-13/h2-5,8-9,11-12,16,29H,6-7,10H2,1H3.

What are the key properties of 3-(4-chlorophenyl)-5-hydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

3-(4-chlorophenyl)-5-hydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione has a molecular weight of 506.89 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-5-hydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is sourced from PubChem (CID 110205902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).