benzene-1,4-diol;bis(4-fluorophenyl)methanone;[4-(4-methoxyphenoxy)phenyl]-(4-methylphenyl)methanone

C40H32F2O6 — CID 158296808

About benzene-1,4-diol;bis(4-fluorophenyl)methanone;[4-(4-methoxyphenoxy)phenyl]-(4-methylphenyl)methanone

benzene-1,4-diol;bis(4-fluorophenyl)methanone;[4-(4-methoxyphenoxy)phenyl]-(4-methylphenyl)methanone (PubChem CID 158296808) has the molecular formula C40H32F2O6 and a molecular weight of 646.69 g/mol. Its IUPAC name is benzene-1,4-diol;bis(4-fluorophenyl)methanone;[4-(4-methoxyphenoxy)phenyl]-(4-methylphenyl)methanone.

Molecular Properties

• Compound Name: benzene-1,4-diol;bis(4-fluorophenyl)methanone;[4-(4-methoxyphenoxy)phenyl]-(4-methylphenyl)methanone
• PubChem CID: 158296808
• Molecular Formula: C40H32F2O6
• Molecular Weight: 646.69 g/mol
• Exact Mass: 646.22
• IUPAC Name: benzene-1,4-diol;bis(4-fluorophenyl)methanone;[4-(4-methoxyphenoxy)phenyl]-(4-methylphenyl)methanone
• SMILES: COc1ccc(Oc2ccc(C(=O)c3ccc(C)cc3)cc2)cc1.O=C(c1ccc(F)cc1)c1ccc(F)cc1.Oc1ccc(O)cc1
• InChI: InChI=1S/C21H18O3.C13H8F2O.C6H6O2/c1-15-3-5-16(6-4-15)21(22)17-7-9-19(10-8-17)24-20-13-11-18(23-2)12-14-20;14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10;7-5-1-2-6(8)4-3-5/h3-14H,1-2H3;1-8H;1-4,7-8H
• InChIKey: GLZZUUPXMKFEJK-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.69
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzene-1,4-diol;bis(4-fluorophenyl)methanone;[4-(4-methoxyphenoxy)phenyl]-(4-methylphenyl)methanone?

The IUPAC name of benzene-1,4-diol;bis(4-fluorophenyl)methanone;[4-(4-methoxyphenoxy)phenyl]-(4-methylphenyl)methanone (CID 158296808) is benzene-1,4-diol;bis(4-fluorophenyl)methanone;[4-(4-methoxyphenoxy)phenyl]-(4-methylphenyl)methanone.

What is the SMILES notation for benzene-1,4-diol;bis(4-fluorophenyl)methanone;[4-(4-methoxyphenoxy)phenyl]-(4-methylphenyl)methanone?

The canonical SMILES for benzene-1,4-diol;bis(4-fluorophenyl)methanone;[4-(4-methoxyphenoxy)phenyl]-(4-methylphenyl)methanone is COc1ccc(Oc2ccc(C(=O)c3ccc(C)cc3)cc2)cc1.O=C(c1ccc(F)cc1)c1ccc(F)cc1.Oc1ccc(O)cc1.

What is the InChIKey of benzene-1,4-diol;bis(4-fluorophenyl)methanone;[4-(4-methoxyphenoxy)phenyl]-(4-methylphenyl)methanone?

The InChIKey is GLZZUUPXMKFEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O3.C13H8F2O.C6H6O2/c1-15-3-5-16(6-4-15)21(22)17-7-9-19(10-8-17)24-20-13-11-18(23-2)12-14-20;14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10;7-5-1-2-6(8)4-3-5/h3-14H,1-2H3;1-8H;1-4,7-8H.

What are the key properties of benzene-1,4-diol;bis(4-fluorophenyl)methanone;[4-(4-methoxyphenoxy)phenyl]-(4-methylphenyl)methanone?

benzene-1,4-diol;bis(4-fluorophenyl)methanone;[4-(4-methoxyphenoxy)phenyl]-(4-methylphenyl)methanone has a molecular weight of 646.69 g/mol, XLogP of 9.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzene-1,4-diol;bis(4-fluorophenyl)methanone;[4-(4-methoxyphenoxy)phenyl]-(4-methylphenyl)methanone is sourced from PubChem (CID 158296808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).