[4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]phenyl]methanone

C46H32F4O5 — CID 58185833

About [4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]phenyl]methanone

[4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]phenyl]methanone (PubChem CID 58185833) has the molecular formula C46H32F4O5 and a molecular weight of 740.75 g/mol. Its IUPAC name is [4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]phenyl]methanone.

Molecular Properties

• Compound Name: [4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]phenyl]methanone
• PubChem CID: 58185833
• Molecular Formula: C46H32F4O5
• Molecular Weight: 740.75 g/mol
• Exact Mass: 740.22
• IUPAC Name: [4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]phenyl]methanone
• SMILES: COc1ccc(-c2ccc(Oc3ccc(C(=O)c4ccc(Oc5ccc(-c6ccc(Oc7c(F)c(F)c(C)c(F)c7F)cc6)cc5)cc4)cc3C)cc2)cc1
• InChI: InChI=1S/C46H32F4O5/c1-27-26-34(14-25-40(27)54-38-19-8-31(9-20-38)29-4-15-35(52-3)16-5-29)45(51)33-12-23-37(24-13-33)53-36-17-6-30(7-18-36)32-10-21-39(22-11-32)55-46-43(49)41(47)28(2)42(48)44(46)50/h4-26H,1-3H3
• InChIKey: JBBLQPQTEABJQR-UHFFFAOYSA-N
• XLogP: 12.81
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.75
LogP ≤ 5	12.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]phenyl]methanone?

The IUPAC name of [4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]phenyl]methanone (CID 58185833) is [4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]phenyl]methanone.

What is the SMILES notation for [4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]phenyl]methanone?

The canonical SMILES for [4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]phenyl]methanone is COc1ccc(-c2ccc(Oc3ccc(C(=O)c4ccc(Oc5ccc(-c6ccc(Oc7c(F)c(F)c(C)c(F)c7F)cc6)cc5)cc4)cc3C)cc2)cc1.

What is the InChIKey of [4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]phenyl]methanone?

The InChIKey is JBBLQPQTEABJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32F4O5/c1-27-26-34(14-25-40(27)54-38-19-8-31(9-20-38)29-4-15-35(52-3)16-5-29)45(51)33-12-23-37(24-13-33)53-36-17-6-30(7-18-36)32-10-21-39(22-11-32)55-46-43(49)41(47)28(2)42(48)44(46)50/h4-26H,1-3H3.

What are the key properties of [4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]phenyl]methanone?

[4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]phenyl]methanone has a molecular weight of 740.75 g/mol, XLogP of 12.81, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]phenyl]methanone is sourced from PubChem (CID 58185833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).