1-butoxy-4-[4-butoxy-3-[[4-(4-ethylcyclohexyl)phenyl]methyl]-2-fluorophenyl]sulfanyl-2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-3-fluorobenzene

C50H64F2O2S — CID 70529132

IUPAC1-butoxy-4-[4-butoxy-3-[[4-(4-ethylcyclohexyl)phenyl]methyl]-2-fluorophenyl]sulfanyl-2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-3-fluorobenzene
SMILESCCCCOc1ccc(Sc2ccc(OCCCC)c(Cc3ccc(C4CCC(CC)CC4)cc3)c2F)c(F)c1Cc1ccc(C2CCC(CC)CC2)cc1
InChIInChI=1S/C50H64F2O2S/c1-5-9-31-53-45-27-29-47(49(51)43(45)33-37-15-23-41(24-16-37)39-19-11-35(7-3)12-20-39)55-48-30-28-46(54-32-10-6-2)44(50(48)52)34-38-17-25-42(26-18-38)40-21-13-36(8-4)14-22-40/h15-18,23-30,35-36,39-40H,5-14,19-22,31-34H2,1-4H3
InChIKeyFZIZCZJPEFWIPX-UHFFFAOYSA-N
MW767.12 g/mol
LogP15.02
Rot. Bonds18

About 1-butoxy-4-[4-butoxy-3-[[4-(4-ethylcyclohexyl)phenyl]methyl]-2-fluorophenyl]sulfanyl-2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-3-fluorobenzene

1-butoxy-4-[4-butoxy-3-[[4-(4-ethylcyclohexyl)phenyl]methyl]-2-fluorophenyl]sulfanyl-2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-3-fluorobenzene (PubChem CID 70529132) has the molecular formula C50H64F2O2S and a molecular weight of 767.12 g/mol. Its IUPAC name is 1-butoxy-4-[4-butoxy-3-[[4-(4-ethylcyclohexyl)phenyl]methyl]-2-fluorophenyl]sulfanyl-2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-3-fluorobenzene.

Molecular Properties

Compound Name1-butoxy-4-[4-butoxy-3-[[4-(4-ethylcyclohexyl)phenyl]methyl]-2-fluorophenyl]sulfanyl-2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-3-fluorobenzene
PubChem CID70529132
Molecular FormulaC50H64F2O2S
Molecular Weight767.12 g/mol
Exact Mass766.46
IUPAC Name1-butoxy-4-[4-butoxy-3-[[4-(4-ethylcyclohexyl)phenyl]methyl]-2-fluorophenyl]sulfanyl-2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-3-fluorobenzene
SMILESCCCCOc1ccc(Sc2ccc(OCCCC)c(Cc3ccc(C4CCC(CC)CC4)cc3)c2F)c(F)c1Cc1ccc(C2CCC(CC)CC2)cc1
InChIInChI=1S/C50H64F2O2S/c1-5-9-31-53-45-27-29-47(49(51)43(45)33-37-15-23-41(24-16-37)39-19-11-35(7-3)12-20-39)55-48-30-28-46(54-32-10-6-2)44(50(48)52)34-38-17-25-42(26-18-38)40-21-13-36(8-4)14-22-40/h15-18,23-30,35-36,39-40H,5-14,19-22,31-34H2,1-4H3
InChIKeyFZIZCZJPEFWIPX-UHFFFAOYSA-N
XLogP15.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.12
LogP ≤ 515.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[4-butoxy-3-[[4-(4-ethylcyclohexyl)phenyl]methyl]-2-fluorophenyl]sulfanyl-2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-3-fluorobenzene?
The IUPAC name of 1-butoxy-4-[4-butoxy-3-[[4-(4-ethylcyclohexyl)phenyl]methyl]-2-fluorophenyl]sulfanyl-2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-3-fluorobenzene (CID 70529132) is 1-butoxy-4-[4-butoxy-3-[[4-(4-ethylcyclohexyl)phenyl]methyl]-2-fluorophenyl]sulfanyl-2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-3-fluorobenzene.
What is the SMILES notation for 1-butoxy-4-[4-butoxy-3-[[4-(4-ethylcyclohexyl)phenyl]methyl]-2-fluorophenyl]sulfanyl-2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-3-fluorobenzene?
The canonical SMILES for 1-butoxy-4-[4-butoxy-3-[[4-(4-ethylcyclohexyl)phenyl]methyl]-2-fluorophenyl]sulfanyl-2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-3-fluorobenzene is CCCCOc1ccc(Sc2ccc(OCCCC)c(Cc3ccc(C4CCC(CC)CC4)cc3)c2F)c(F)c1Cc1ccc(C2CCC(CC)CC2)cc1.
What is the InChIKey of 1-butoxy-4-[4-butoxy-3-[[4-(4-ethylcyclohexyl)phenyl]methyl]-2-fluorophenyl]sulfanyl-2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-3-fluorobenzene?
The InChIKey is FZIZCZJPEFWIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H64F2O2S/c1-5-9-31-53-45-27-29-47(49(51)43(45)33-37-15-23-41(24-16-37)39-19-11-35(7-3)12-20-39)55-48-30-28-46(54-32-10-6-2)44(50(48)52)34-38-17-25-42(26-18-38)40-21-13-36(8-4)14-22-40/h15-18,23-30,35-36,39-40H,5-14,19-22,31-34H2,1-4H3.
What are the key properties of 1-butoxy-4-[4-butoxy-3-[[4-(4-ethylcyclohexyl)phenyl]methyl]-2-fluorophenyl]sulfanyl-2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-3-fluorobenzene?
1-butoxy-4-[4-butoxy-3-[[4-(4-ethylcyclohexyl)phenyl]methyl]-2-fluorophenyl]sulfanyl-2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-3-fluorobenzene has a molecular weight of 767.12 g/mol, XLogP of 15.02, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[4-butoxy-3-[[4-(4-ethylcyclohexyl)phenyl]methyl]-2-fluorophenyl]sulfanyl-2-[[4-(4-ethylcyclohexyl)phenyl]methyl]-3-fluorobenzene is sourced from PubChem (CID 70529132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).