dimethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-6,9-dihydroxynaphtho[1,2-c]isochromene-8,10-dicarboxylate

C24H15F7O7 — CID 71493068

About dimethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-6,9-dihydroxynaphtho[1,2-c]isochromene-8,10-dicarboxylate

dimethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-6,9-dihydroxynaphtho[1,2-c]isochromene-8,10-dicarboxylate (PubChem CID 71493068) has the molecular formula C24H15F7O7 and a molecular weight of 548.36 g/mol. Its IUPAC name is dimethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-6,9-dihydroxynaphtho[1,2-c]isochromene-8,10-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-6,9-dihydroxynaphtho[1,2-c]isochromene-8,10-dicarboxylate
• PubChem CID: 71493068
• Molecular Formula: C24H15F7O7
• Molecular Weight: 548.36 g/mol
• Exact Mass: 548.07
• IUPAC Name: dimethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-6,9-dihydroxynaphtho[1,2-c]isochromene-8,10-dicarboxylate
• SMILES: COC(=O)c1cc2c(c(C(=O)OC)c1O)-c1ccc3ccccc3c1OC2(O)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C24H15F7O7/c1-36-19(33)13-9-14-15(16(17(13)32)20(34)37-2)12-8-7-10-5-3-4-6-11(10)18(12)38-21(14,35)22(25,26)23(27,28)24(29,30)31/h3-9,32,35H,1-2H3
• InChIKey: HYBMWYOJNJODDM-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.36
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-6,9-dihydroxynaphtho[1,2-c]isochromene-8,10-dicarboxylate?

The IUPAC name of dimethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-6,9-dihydroxynaphtho[1,2-c]isochromene-8,10-dicarboxylate (CID 71493068) is dimethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-6,9-dihydroxynaphtho[1,2-c]isochromene-8,10-dicarboxylate.

What is the SMILES notation for dimethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-6,9-dihydroxynaphtho[1,2-c]isochromene-8,10-dicarboxylate?

The canonical SMILES for dimethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-6,9-dihydroxynaphtho[1,2-c]isochromene-8,10-dicarboxylate is COC(=O)c1cc2c(c(C(=O)OC)c1O)-c1ccc3ccccc3c1OC2(O)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of dimethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-6,9-dihydroxynaphtho[1,2-c]isochromene-8,10-dicarboxylate?

The InChIKey is HYBMWYOJNJODDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F7O7/c1-36-19(33)13-9-14-15(16(17(13)32)20(34)37-2)12-8-7-10-5-3-4-6-11(10)18(12)38-21(14,35)22(25,26)23(27,28)24(29,30)31/h3-9,32,35H,1-2H3.

What are the key properties of dimethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-6,9-dihydroxynaphtho[1,2-c]isochromene-8,10-dicarboxylate?

dimethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-6,9-dihydroxynaphtho[1,2-c]isochromene-8,10-dicarboxylate has a molecular weight of 548.36 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-6,9-dihydroxynaphtho[1,2-c]isochromene-8,10-dicarboxylate is sourced from PubChem (CID 71493068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).