2,3-difluoro-1-octoxy-4-[4-[(4-pentylcyclohexyl)oxymethyl]phenyl]benzene

C32H46F2O2 — CID 20665383

IUPAC2,3-difluoro-1-octoxy-4-[4-[(4-pentylcyclohexyl)oxymethyl]phenyl]benzene
SMILESCCCCCCCCOc1ccc(-c2ccc(COC3CCC(CCCCC)CC3)cc2)c(F)c1F
InChIInChI=1S/C32H46F2O2/c1-3-5-7-8-9-11-23-35-30-22-21-29(31(33)32(30)34)27-17-13-26(14-18-27)24-36-28-19-15-25(16-20-28)12-10-6-4-2/h13-14,17-18,21-22,25,28H,3-12,15-16,19-20,23-24H2,1-2H3
InChIKeyKQSOOQTUAPQGHG-UHFFFAOYSA-N
MW500.71 g/mol
LogP10.03
Rot. Bonds16

About 2,3-difluoro-1-octoxy-4-[4-[(4-pentylcyclohexyl)oxymethyl]phenyl]benzene

2,3-difluoro-1-octoxy-4-[4-[(4-pentylcyclohexyl)oxymethyl]phenyl]benzene (PubChem CID 20665383) has the molecular formula C32H46F2O2 and a molecular weight of 500.71 g/mol. Its IUPAC name is 2,3-difluoro-1-octoxy-4-[4-[(4-pentylcyclohexyl)oxymethyl]phenyl]benzene.

Molecular Properties

Compound Name2,3-difluoro-1-octoxy-4-[4-[(4-pentylcyclohexyl)oxymethyl]phenyl]benzene
PubChem CID20665383
Molecular FormulaC32H46F2O2
Molecular Weight500.71 g/mol
Exact Mass500.35
IUPAC Name2,3-difluoro-1-octoxy-4-[4-[(4-pentylcyclohexyl)oxymethyl]phenyl]benzene
SMILESCCCCCCCCOc1ccc(-c2ccc(COC3CCC(CCCCC)CC3)cc2)c(F)c1F
InChIInChI=1S/C32H46F2O2/c1-3-5-7-8-9-11-23-35-30-22-21-29(31(33)32(30)34)27-17-13-26(14-18-27)24-36-28-19-15-25(16-20-28)12-10-6-4-2/h13-14,17-18,21-22,25,28H,3-12,15-16,19-20,23-24H2,1-2H3
InChIKeyKQSOOQTUAPQGHG-UHFFFAOYSA-N
XLogP10.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.71
LogP ≤ 510.03
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-octoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 14495692
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-octoxybenzene
CID 134358528
1-decoxy-2,3-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene
CID 118374115
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
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 67738211
2,3-difluoro-1-pentoxy-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 134358507
[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 19767216
1-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730650
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 134358701
2,3-difluoro-1-hexoxy-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 19103474
2,3-difluoro-1-[4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-4-propoxybenzene
CID 67730033

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-octoxy-4-[4-[(4-pentylcyclohexyl)oxymethyl]phenyl]benzene?
The IUPAC name of 2,3-difluoro-1-octoxy-4-[4-[(4-pentylcyclohexyl)oxymethyl]phenyl]benzene (CID 20665383) is 2,3-difluoro-1-octoxy-4-[4-[(4-pentylcyclohexyl)oxymethyl]phenyl]benzene.
What is the SMILES notation for 2,3-difluoro-1-octoxy-4-[4-[(4-pentylcyclohexyl)oxymethyl]phenyl]benzene?
The canonical SMILES for 2,3-difluoro-1-octoxy-4-[4-[(4-pentylcyclohexyl)oxymethyl]phenyl]benzene is CCCCCCCCOc1ccc(-c2ccc(COC3CCC(CCCCC)CC3)cc2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-octoxy-4-[4-[(4-pentylcyclohexyl)oxymethyl]phenyl]benzene?
The InChIKey is KQSOOQTUAPQGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46F2O2/c1-3-5-7-8-9-11-23-35-30-22-21-29(31(33)32(30)34)27-17-13-26(14-18-27)24-36-28-19-15-25(16-20-28)12-10-6-4-2/h13-14,17-18,21-22,25,28H,3-12,15-16,19-20,23-24H2,1-2H3.
What are the key properties of 2,3-difluoro-1-octoxy-4-[4-[(4-pentylcyclohexyl)oxymethyl]phenyl]benzene?
2,3-difluoro-1-octoxy-4-[4-[(4-pentylcyclohexyl)oxymethyl]phenyl]benzene has a molecular weight of 500.71 g/mol, XLogP of 10.03, 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-octoxy-4-[4-[(4-pentylcyclohexyl)oxymethyl]phenyl]benzene is sourced from PubChem (CID 20665383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).