2-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-5-[2-(4-ethoxycyclohexa-2,4-dien-1-yl)ethynyl]-1,3-difluorobenzene

C29H17F9O2 — CID 137445790

About 2-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-5-[2-(4-ethoxycyclohexa-2,4-dien-1-yl)ethynyl]-1,3-difluorobenzene

2-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-5-[2-(4-ethoxycyclohexa-2,4-dien-1-yl)ethynyl]-1,3-difluorobenzene (PubChem CID 137445790) has the molecular formula C29H17F9O2 and a molecular weight of 568.44 g/mol. Its IUPAC name is 2-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-5-[2-(4-ethoxycyclohexa-2,4-dien-1-yl)ethynyl]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 2-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-5-[2-(4-ethoxycyclohexa-2,4-dien-1-yl)ethynyl]-1,3-difluorobenzene
• PubChem CID: 137445790
• Molecular Formula: C29H17F9O2
• Molecular Weight: 568.44 g/mol
• Exact Mass: 568.11
• IUPAC Name: 2-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-5-[2-(4-ethoxycyclohexa-2,4-dien-1-yl)ethynyl]-1,3-difluorobenzene
• SMILES: CCOC1=CCC(C#Cc2cc(F)c(C(F)(F)Oc3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)C=C1
• InChI: InChI=1S/C29H17F9O2/c1-2-39-18-7-5-15(6-8-18)3-4-16-9-22(32)27(23(33)10-16)29(37,38)40-19-13-20(30)26(21(31)14-19)17-11-24(34)28(36)25(35)12-17/h5,7-15H,2,6H2,1H3
• InChIKey: KHXJWOGZWFVIAV-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.44
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-5-[2-(4-ethoxycyclohexa-2,4-dien-1-yl)ethynyl]-1,3-difluorobenzene?

The IUPAC name of 2-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-5-[2-(4-ethoxycyclohexa-2,4-dien-1-yl)ethynyl]-1,3-difluorobenzene (CID 137445790) is 2-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-5-[2-(4-ethoxycyclohexa-2,4-dien-1-yl)ethynyl]-1,3-difluorobenzene.

What is the SMILES notation for 2-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-5-[2-(4-ethoxycyclohexa-2,4-dien-1-yl)ethynyl]-1,3-difluorobenzene?

The canonical SMILES for 2-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-5-[2-(4-ethoxycyclohexa-2,4-dien-1-yl)ethynyl]-1,3-difluorobenzene is CCOC1=CCC(C#Cc2cc(F)c(C(F)(F)Oc3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)C=C1.

What is the InChIKey of 2-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-5-[2-(4-ethoxycyclohexa-2,4-dien-1-yl)ethynyl]-1,3-difluorobenzene?

The InChIKey is KHXJWOGZWFVIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17F9O2/c1-2-39-18-7-5-15(6-8-18)3-4-16-9-22(32)27(23(33)10-16)29(37,38)40-19-13-20(30)26(21(31)14-19)17-11-24(34)28(36)25(35)12-17/h5,7-15H,2,6H2,1H3.

What are the key properties of 2-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-5-[2-(4-ethoxycyclohexa-2,4-dien-1-yl)ethynyl]-1,3-difluorobenzene?

2-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-5-[2-(4-ethoxycyclohexa-2,4-dien-1-yl)ethynyl]-1,3-difluorobenzene has a molecular weight of 568.44 g/mol, XLogP of 8.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-5-[2-(4-ethoxycyclohexa-2,4-dien-1-yl)ethynyl]-1,3-difluorobenzene is sourced from PubChem (CID 137445790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).