2,3-difluoro-1-[6-(3-methylpentylsulfanyl)hexoxy]-4-[4-(4-propylcyclohexyl)phenyl]benzene

C33H48F2OS — CID 69029826

IUPAC2,3-difluoro-1-[6-(3-methylpentylsulfanyl)hexoxy]-4-[4-(4-propylcyclohexyl)phenyl]benzene
SMILESCCCC1CCC(c2ccc(-c3ccc(OCCCCCCSCCC(C)CC)c(F)c3F)cc2)CC1
InChIInChI=1S/C33H48F2OS/c1-4-10-26-11-13-27(14-12-26)28-15-17-29(18-16-28)30-19-20-31(33(35)32(30)34)36-22-8-6-7-9-23-37-24-21-25(3)5-2/h15-20,25-27H,4-14,21-24H2,1-3H3
InChIKeyGIQZYZGFCFLUJD-UHFFFAOYSA-N
MW530.81 g/mol
LogP10.81
Rot. Bonds16

About 2,3-difluoro-1-[6-(3-methylpentylsulfanyl)hexoxy]-4-[4-(4-propylcyclohexyl)phenyl]benzene

2,3-difluoro-1-[6-(3-methylpentylsulfanyl)hexoxy]-4-[4-(4-propylcyclohexyl)phenyl]benzene (PubChem CID 69029826) has the molecular formula C33H48F2OS and a molecular weight of 530.81 g/mol. Its IUPAC name is 2,3-difluoro-1-[6-(3-methylpentylsulfanyl)hexoxy]-4-[4-(4-propylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name2,3-difluoro-1-[6-(3-methylpentylsulfanyl)hexoxy]-4-[4-(4-propylcyclohexyl)phenyl]benzene
PubChem CID69029826
Molecular FormulaC33H48F2OS
Molecular Weight530.81 g/mol
Exact Mass530.34
IUPAC Name2,3-difluoro-1-[6-(3-methylpentylsulfanyl)hexoxy]-4-[4-(4-propylcyclohexyl)phenyl]benzene
SMILESCCCC1CCC(c2ccc(-c3ccc(OCCCCCCSCCC(C)CC)c(F)c3F)cc2)CC1
InChIInChI=1S/C33H48F2OS/c1-4-10-26-11-13-27(14-12-26)28-15-17-29(18-16-28)30-19-20-31(33(35)32(30)34)36-22-8-6-7-9-23-37-24-21-25(3)5-2/h15-20,25-27H,4-14,21-24H2,1-3H3
InChIKeyGIQZYZGFCFLUJD-UHFFFAOYSA-N
XLogP10.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.81
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1-pentoxy-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 134358507
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
1-ethoxy-2,3-difluoro-4-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]benzene
CID 118965777
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-propoxybenzene
CID 134358520
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene
CID 67729736
2,3-difluoro-1-(6-methoxyhexoxy)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 90049295
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-heptoxybenzene
CID 67737369
1-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730650
3-(difluoromethyl)-1-ethoxy-2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 23159713
1-butoxy-2,3-difluoro-4-[4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]phenyl]benzene
CID 154607360
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 2,3-difluoro-1-[6-(3-methylpentylsulfanyl)hexoxy]-4-[4-(4-propylcyclohexyl)phenyl]benzene?
The IUPAC name of 2,3-difluoro-1-[6-(3-methylpentylsulfanyl)hexoxy]-4-[4-(4-propylcyclohexyl)phenyl]benzene (CID 69029826) is 2,3-difluoro-1-[6-(3-methylpentylsulfanyl)hexoxy]-4-[4-(4-propylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 2,3-difluoro-1-[6-(3-methylpentylsulfanyl)hexoxy]-4-[4-(4-propylcyclohexyl)phenyl]benzene?
The canonical SMILES for 2,3-difluoro-1-[6-(3-methylpentylsulfanyl)hexoxy]-4-[4-(4-propylcyclohexyl)phenyl]benzene is CCCC1CCC(c2ccc(-c3ccc(OCCCCCCSCCC(C)CC)c(F)c3F)cc2)CC1.
What is the InChIKey of 2,3-difluoro-1-[6-(3-methylpentylsulfanyl)hexoxy]-4-[4-(4-propylcyclohexyl)phenyl]benzene?
The InChIKey is GIQZYZGFCFLUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48F2OS/c1-4-10-26-11-13-27(14-12-26)28-15-17-29(18-16-28)30-19-20-31(33(35)32(30)34)36-22-8-6-7-9-23-37-24-21-25(3)5-2/h15-20,25-27H,4-14,21-24H2,1-3H3.
What are the key properties of 2,3-difluoro-1-[6-(3-methylpentylsulfanyl)hexoxy]-4-[4-(4-propylcyclohexyl)phenyl]benzene?
2,3-difluoro-1-[6-(3-methylpentylsulfanyl)hexoxy]-4-[4-(4-propylcyclohexyl)phenyl]benzene has a molecular weight of 530.81 g/mol, XLogP of 10.81, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[6-(3-methylpentylsulfanyl)hexoxy]-4-[4-(4-propylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 69029826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).