1-[2-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]naphthalen-1-yl]-2-[difluoro-[4-(4-methylcyclohexyl)phenyl]methyl]sulfanyloxynaphthalene

C48H46F4O2S — CID 142108071

IUPAC1-[2-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]naphthalen-1-yl]-2-[difluoro-[4-(4-methylcyclohexyl)phenyl]methyl]sulfanyloxynaphthalene
SMILESCC1CCC(c2ccc(C(F)(F)Oc3ccc4ccccc4c3-c3c(OSC(F)(F)c4ccc(C5CCC(C)CC5)cc4)ccc4ccccc34)cc2)CC1
InChIInChI=1S/C48H46F4O2S/c1-31-11-15-33(16-12-31)35-19-25-39(26-20-35)47(49,50)53-43-29-23-37-7-3-5-9-41(37)45(43)46-42-10-6-4-8-38(42)24-30-44(46)54-55-48(51,52)40-27-21-36(22-28-40)34-17-13-32(2)14-18-34/h3-10,19-34H,11-18H2,1-2H3
InChIKeyJECOGEUJDRKBNR-UHFFFAOYSA-N
MW762.95 g/mol
LogP15.15
Rot. Bonds10

About 1-[2-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]naphthalen-1-yl]-2-[difluoro-[4-(4-methylcyclohexyl)phenyl]methyl]sulfanyloxynaphthalene

1-[2-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]naphthalen-1-yl]-2-[difluoro-[4-(4-methylcyclohexyl)phenyl]methyl]sulfanyloxynaphthalene (PubChem CID 142108071) has the molecular formula C48H46F4O2S and a molecular weight of 762.95 g/mol. Its IUPAC name is 1-[2-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]naphthalen-1-yl]-2-[difluoro-[4-(4-methylcyclohexyl)phenyl]methyl]sulfanyloxynaphthalene.

Molecular Properties

Compound Name1-[2-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]naphthalen-1-yl]-2-[difluoro-[4-(4-methylcyclohexyl)phenyl]methyl]sulfanyloxynaphthalene
PubChem CID142108071
Molecular FormulaC48H46F4O2S
Molecular Weight762.95 g/mol
Exact Mass762.32
IUPAC Name1-[2-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]naphthalen-1-yl]-2-[difluoro-[4-(4-methylcyclohexyl)phenyl]methyl]sulfanyloxynaphthalene
SMILESCC1CCC(c2ccc(C(F)(F)Oc3ccc4ccccc4c3-c3c(OSC(F)(F)c4ccc(C5CCC(C)CC5)cc4)ccc4ccccc34)cc2)CC1
InChIInChI=1S/C48H46F4O2S/c1-31-11-15-33(16-12-31)35-19-25-39(26-20-35)47(49,50)53-43-29-23-37-7-3-5-9-41(37)45(43)46-42-10-6-4-8-38(42)24-30-44(46)54-55-48(51,52)40-27-21-36(22-28-40)34-17-13-32(2)14-18-34/h3-10,19-34H,11-18H2,1-2H3
InChIKeyJECOGEUJDRKBNR-UHFFFAOYSA-N
XLogP15.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.95
LogP ≤ 515.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]naphthalen-1-yl]-2-[difluoro-[4-(4-methylcyclohexyl)phenyl]methyl]sulfanyloxynaphthalene?
The IUPAC name of 1-[2-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]naphthalen-1-yl]-2-[difluoro-[4-(4-methylcyclohexyl)phenyl]methyl]sulfanyloxynaphthalene (CID 142108071) is 1-[2-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]naphthalen-1-yl]-2-[difluoro-[4-(4-methylcyclohexyl)phenyl]methyl]sulfanyloxynaphthalene.
What is the SMILES notation for 1-[2-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]naphthalen-1-yl]-2-[difluoro-[4-(4-methylcyclohexyl)phenyl]methyl]sulfanyloxynaphthalene?
The canonical SMILES for 1-[2-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]naphthalen-1-yl]-2-[difluoro-[4-(4-methylcyclohexyl)phenyl]methyl]sulfanyloxynaphthalene is CC1CCC(c2ccc(C(F)(F)Oc3ccc4ccccc4c3-c3c(OSC(F)(F)c4ccc(C5CCC(C)CC5)cc4)ccc4ccccc34)cc2)CC1.
What is the InChIKey of 1-[2-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]naphthalen-1-yl]-2-[difluoro-[4-(4-methylcyclohexyl)phenyl]methyl]sulfanyloxynaphthalene?
The InChIKey is JECOGEUJDRKBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46F4O2S/c1-31-11-15-33(16-12-31)35-19-25-39(26-20-35)47(49,50)53-43-29-23-37-7-3-5-9-41(37)45(43)46-42-10-6-4-8-38(42)24-30-44(46)54-55-48(51,52)40-27-21-36(22-28-40)34-17-13-32(2)14-18-34/h3-10,19-34H,11-18H2,1-2H3.
What are the key properties of 1-[2-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]naphthalen-1-yl]-2-[difluoro-[4-(4-methylcyclohexyl)phenyl]methyl]sulfanyloxynaphthalene?
1-[2-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]naphthalen-1-yl]-2-[difluoro-[4-(4-methylcyclohexyl)phenyl]methyl]sulfanyloxynaphthalene has a molecular weight of 762.95 g/mol, XLogP of 15.15, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]naphthalen-1-yl]-2-[difluoro-[4-(4-methylcyclohexyl)phenyl]methyl]sulfanyloxynaphthalene is sourced from PubChem (CID 142108071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).