1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-methyloxane

C48H53F7O2 — CID 144686981

About 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-methyloxane

1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-methyloxane (PubChem CID 144686981) has the molecular formula C48H53F7O2 and a molecular weight of 794.94 g/mol. Its IUPAC name is 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-methyloxane.

Molecular Properties

• Compound Name: 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-methyloxane
• PubChem CID: 144686981
• Molecular Formula: C48H53F7O2
• Molecular Weight: 794.94 g/mol
• Exact Mass: 794.39
• IUPAC Name: 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-methyloxane
• SMILES: C=CCCC1CCC(C2CCC(c3ccc(C)cc3)CC2)CC1.CC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)OC1
• InChI: InChI=1S/C25H19F7O2.C23H34/c1-13-2-7-22(33-12-13)15-5-3-14(4-6-15)16-8-18(26)23(19(27)9-16)25(31,32)34-17-10-20(28)24(30)21(29)11-17;1-3-4-5-19-8-12-21(13-9-19)23-16-14-22(15-17-23)20-10-6-18(2)7-11-20/h3-6,8-11,13,22H,2,7,12H2,1H3;3,6-7,10-11,19,21-23H,1,4-5,8-9,12-17H2,2H3
• InChIKey: MGWVEDNQEXOOET-UHFFFAOYSA-N
• XLogP: 14.71
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.94
LogP ≤ 5	14.71
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-methyloxane?

The IUPAC name of 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-methyloxane (CID 144686981) is 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-methyloxane.

What is the SMILES notation for 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-methyloxane?

The canonical SMILES for 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-methyloxane is C=CCCC1CCC(C2CCC(c3ccc(C)cc3)CC2)CC1.CC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)OC1.

What is the InChIKey of 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-methyloxane?

The InChIKey is MGWVEDNQEXOOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F7O2.C23H34/c1-13-2-7-22(33-12-13)15-5-3-14(4-6-15)16-8-18(26)23(19(27)9-16)25(31,32)34-17-10-20(28)24(30)21(29)11-17;1-3-4-5-19-8-12-21(13-9-19)23-16-14-22(15-17-23)20-10-6-18(2)7-11-20/h3-6,8-11,13,22H,2,7,12H2,1H3;3,6-7,10-11,19,21-23H,1,4-5,8-9,12-17H2,2H3.

What are the key properties of 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-methyloxane?

1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-methyloxane has a molecular weight of 794.94 g/mol, XLogP of 14.71, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-methyloxane is sourced from PubChem (CID 144686981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).