2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[(E)-2-(4-propylcyclohex-2-en-1-yl)ethenyl]cyclohexyl]benzene

C30H31F7O — CID 122578160

About 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[(E)-2-(4-propylcyclohex-2-en-1-yl)ethenyl]cyclohexyl]benzene

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[(E)-2-(4-propylcyclohex-2-en-1-yl)ethenyl]cyclohexyl]benzene (PubChem CID 122578160) has the molecular formula C30H31F7O and a molecular weight of 540.56 g/mol. Its IUPAC name is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[(E)-2-(4-propylcyclohex-2-en-1-yl)ethenyl]cyclohexyl]benzene.

Molecular Properties

• Compound Name: 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[(E)-2-(4-propylcyclohex-2-en-1-yl)ethenyl]cyclohexyl]benzene
• PubChem CID: 122578160
• Molecular Formula: C30H31F7O
• Molecular Weight: 540.56 g/mol
• Exact Mass: 540.23
• IUPAC Name: 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[(E)-2-(4-propylcyclohex-2-en-1-yl)ethenyl]cyclohexyl]benzene
• SMILES: CCCC1C=CC(/C=C/C2CCC(c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)CC2)CC1
• InChI: InChI=1S/C30H31F7O/c1-2-3-18-4-6-19(7-5-18)8-9-20-10-12-21(13-11-20)22-14-24(31)28(25(32)15-22)30(36,37)38-23-16-26(33)29(35)27(34)17-23/h4,6,8-9,14-21H,2-3,5,7,10-13H2,1H3/b9-8+
• InChIKey: FJCHEFLIOLGGGN-CMDGGOBGSA-N
• XLogP: 9.72
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.56
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[(E)-2-(4-propylcyclohex-2-en-1-yl)ethenyl]cyclohexyl]benzene?

The IUPAC name of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[(E)-2-(4-propylcyclohex-2-en-1-yl)ethenyl]cyclohexyl]benzene (CID 122578160) is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[(E)-2-(4-propylcyclohex-2-en-1-yl)ethenyl]cyclohexyl]benzene.

What is the SMILES notation for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[(E)-2-(4-propylcyclohex-2-en-1-yl)ethenyl]cyclohexyl]benzene?

The canonical SMILES for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[(E)-2-(4-propylcyclohex-2-en-1-yl)ethenyl]cyclohexyl]benzene is CCCC1C=CC(/C=C/C2CCC(c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)CC2)CC1.

What is the InChIKey of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[(E)-2-(4-propylcyclohex-2-en-1-yl)ethenyl]cyclohexyl]benzene?

The InChIKey is FJCHEFLIOLGGGN-CMDGGOBGSA-N. The full InChI is InChI=1S/C30H31F7O/c1-2-3-18-4-6-19(7-5-18)8-9-20-10-12-21(13-11-20)22-14-24(31)28(25(32)15-22)30(36,37)38-23-16-26(33)29(35)27(34)17-23/h4,6,8-9,14-21H,2-3,5,7,10-13H2,1H3/b9-8+.

What are the key properties of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[(E)-2-(4-propylcyclohex-2-en-1-yl)ethenyl]cyclohexyl]benzene?

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[(E)-2-(4-propylcyclohex-2-en-1-yl)ethenyl]cyclohexyl]benzene has a molecular weight of 540.56 g/mol, XLogP of 9.72, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[(E)-2-(4-propylcyclohex-2-en-1-yl)ethenyl]cyclohexyl]benzene is sourced from PubChem (CID 122578160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).