1-decoxy-2,3-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene

C31H44F2O — CID 118374115

IUPAC1-decoxy-2,3-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene
SMILESCCCCCCCCCCOc1ccc(-c2ccc(CCC3CCC(C)CC3)cc2)c(F)c1F
InChIInChI=1S/C31H44F2O/c1-3-4-5-6-7-8-9-10-23-34-29-22-21-28(30(32)31(29)33)27-19-17-26(18-20-27)16-15-25-13-11-24(2)12-14-25/h17-22,24-25H,3-16,23H2,1-2H3
InChIKeyXLKLAUJSAYAHKA-UHFFFAOYSA-N
MW470.69 g/mol
LogP9.91
Rot. Bonds14

About 1-decoxy-2,3-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene

1-decoxy-2,3-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene (PubChem CID 118374115) has the molecular formula C31H44F2O and a molecular weight of 470.69 g/mol. Its IUPAC name is 1-decoxy-2,3-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene.

Molecular Properties

Compound Name1-decoxy-2,3-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene
PubChem CID118374115
Molecular FormulaC31H44F2O
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Name1-decoxy-2,3-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene
SMILESCCCCCCCCCCOc1ccc(-c2ccc(CCC3CCC(C)CC3)cc2)c(F)c1F
InChIInChI=1S/C31H44F2O/c1-3-4-5-6-7-8-9-10-23-34-29-22-21-28(30(32)31(29)33)27-19-17-26(18-20-27)16-15-25-13-11-24(2)12-14-25/h17-22,24-25H,3-16,23H2,1-2H3
InChIKeyXLKLAUJSAYAHKA-UHFFFAOYSA-N
XLogP9.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1-octoxy-4-[4-[(4-pentylcyclohexyl)oxymethyl]phenyl]benzene
CID 20665383
1-butoxy-2,3-difluoro-4-[4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]phenyl]benzene
CID 154607360
1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene
CID 54324637
1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 54557700
1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene
CID 54447288
1-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2,3-difluoro-4-prop-2-enoxybenzene
CID 102290250
2,3-difluoro-1-octoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 14495692
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-octoxybenzene
CID 134358528
2,3-difluoro-1-pentoxy-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 134358507
1-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730650
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-propoxybenzene
CID 134358520
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67738142

Frequently Asked Questions

What is the IUPAC name of 1-decoxy-2,3-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene?
The IUPAC name of 1-decoxy-2,3-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene (CID 118374115) is 1-decoxy-2,3-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene.
What is the SMILES notation for 1-decoxy-2,3-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene?
The canonical SMILES for 1-decoxy-2,3-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene is CCCCCCCCCCOc1ccc(-c2ccc(CCC3CCC(C)CC3)cc2)c(F)c1F.
What is the InChIKey of 1-decoxy-2,3-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene?
The InChIKey is XLKLAUJSAYAHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44F2O/c1-3-4-5-6-7-8-9-10-23-34-29-22-21-28(30(32)31(29)33)27-19-17-26(18-20-27)16-15-25-13-11-24(2)12-14-25/h17-22,24-25H,3-16,23H2,1-2H3.
What are the key properties of 1-decoxy-2,3-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene?
1-decoxy-2,3-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene has a molecular weight of 470.69 g/mol, XLogP of 9.91, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decoxy-2,3-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene is sourced from PubChem (CID 118374115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).