2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-octoxybenzene

C32H46F2O — CID 134358528

IUPAC2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-octoxybenzene
SMILESCCCCCCCCOc1ccc(-c2ccc(C3CCC(CCCCCC)CC3)cc2)c(F)c1F
InChIInChI=1S/C32H46F2O/c1-3-5-7-9-10-12-24-35-30-23-22-29(31(33)32(30)34)28-20-18-27(19-21-28)26-16-14-25(15-17-26)13-11-8-6-4-2/h18-23,25-26H,3-17,24H2,1-2H3
InChIKeyODOVPYSPWLEVSK-UHFFFAOYSA-N
MW484.72 g/mol
LogP10.62
Rot. Bonds15

About 2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-octoxybenzene

2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-octoxybenzene (PubChem CID 134358528) has the molecular formula C32H46F2O and a molecular weight of 484.72 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-octoxybenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-octoxybenzene
PubChem CID134358528
Molecular FormulaC32H46F2O
Molecular Weight484.72 g/mol
Exact Mass484.35
IUPAC Name2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-octoxybenzene
SMILESCCCCCCCCOc1ccc(-c2ccc(C3CCC(CCCCCC)CC3)cc2)c(F)c1F
InChIInChI=1S/C32H46F2O/c1-3-5-7-9-10-12-24-35-30-23-22-29(31(33)32(30)34)28-20-18-27(19-21-28)26-16-14-25(15-17-26)13-11-8-6-4-2/h18-23,25-26H,3-17,24H2,1-2H3
InChIKeyODOVPYSPWLEVSK-UHFFFAOYSA-N
XLogP10.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 510.62
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)phenyl]benzene
CID 14495692
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-propoxybenzene
CID 134358520
2,3-difluoro-1-(6-methoxyhexoxy)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 90049295
2,3-difluoro-1-pentoxy-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 134358507
2,3-difluoro-1-[4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-4-propoxybenzene
CID 67730033
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 67738211
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene
CID 67729736
2,3-difluoro-1-[2-fluoro-4-(4-octylcyclohexyl)phenyl]-4-nonoxybenzene
CID 59874121
1-ethenoxy-2,3-difluoro-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 134358618
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-heptoxybenzene
CID 67737369
2,3-difluoro-1-octoxy-4-[4-[(4-pentylcyclohexyl)oxymethyl]phenyl]benzene
CID 20665383
2,3-difluoro-1-[4-(4-heptylcyclohexyl)phenyl]-4-[(Z)-prop-1-enoxy]benzene
CID 134358629

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-octoxybenzene?
The IUPAC name of 2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-octoxybenzene (CID 134358528) is 2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-octoxybenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-octoxybenzene?
The canonical SMILES for 2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-octoxybenzene is CCCCCCCCOc1ccc(-c2ccc(C3CCC(CCCCCC)CC3)cc2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-octoxybenzene?
The InChIKey is ODOVPYSPWLEVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46F2O/c1-3-5-7-9-10-12-24-35-30-23-22-29(31(33)32(30)34)28-20-18-27(19-21-28)26-16-14-25(15-17-26)13-11-8-6-4-2/h18-23,25-26H,3-17,24H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-octoxybenzene?
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-octoxybenzene has a molecular weight of 484.72 g/mol, XLogP of 10.62, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-octoxybenzene is sourced from PubChem (CID 134358528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).