2,3-difluoro-4-heptyl-1-methoxy-5-(4-pentylcyclohexyl)benzene;2,3-difluoro-1-methoxy-4-pentyl-5-(4-pentylcyclohexyl)benzene

C48H76F4O2 — CID 88609734

IUPAC2,3-difluoro-4-heptyl-1-methoxy-5-(4-pentylcyclohexyl)benzene;2,3-difluoro-1-methoxy-4-pentyl-5-(4-pentylcyclohexyl)benzene
SMILESCCCCCCCc1c(C2CCC(CCCCC)CC2)cc(OC)c(F)c1F.CCCCCc1c(C2CCC(CCCCC)CC2)cc(OC)c(F)c1F
InChIInChI=1S/C25H40F2O.C23H36F2O/c1-4-6-8-9-11-13-21-22(18-23(28-3)25(27)24(21)26)20-16-14-19(15-17-20)12-10-7-5-2;1-4-6-8-10-17-12-14-18(15-13-17)20-16-21(26-3)23(25)22(24)19(20)11-9-7-5-2/h18-20H,4-17H2,1-3H3;16-18H,4-15H2,1-3H3
InChIKeyKDRINHLPXJXYHF-UHFFFAOYSA-N
MW761.13 g/mol
LogP15.90
Rot. Bonds22

About 2,3-difluoro-4-heptyl-1-methoxy-5-(4-pentylcyclohexyl)benzene;2,3-difluoro-1-methoxy-4-pentyl-5-(4-pentylcyclohexyl)benzene

2,3-difluoro-4-heptyl-1-methoxy-5-(4-pentylcyclohexyl)benzene;2,3-difluoro-1-methoxy-4-pentyl-5-(4-pentylcyclohexyl)benzene (PubChem CID 88609734) has the molecular formula C48H76F4O2 and a molecular weight of 761.13 g/mol. Its IUPAC name is 2,3-difluoro-4-heptyl-1-methoxy-5-(4-pentylcyclohexyl)benzene;2,3-difluoro-1-methoxy-4-pentyl-5-(4-pentylcyclohexyl)benzene.

Molecular Properties

Compound Name2,3-difluoro-4-heptyl-1-methoxy-5-(4-pentylcyclohexyl)benzene;2,3-difluoro-1-methoxy-4-pentyl-5-(4-pentylcyclohexyl)benzene
PubChem CID88609734
Molecular FormulaC48H76F4O2
Molecular Weight761.13 g/mol
Exact Mass760.58
IUPAC Name2,3-difluoro-4-heptyl-1-methoxy-5-(4-pentylcyclohexyl)benzene;2,3-difluoro-1-methoxy-4-pentyl-5-(4-pentylcyclohexyl)benzene
SMILESCCCCCCCc1c(C2CCC(CCCCC)CC2)cc(OC)c(F)c1F.CCCCCc1c(C2CCC(CCCCC)CC2)cc(OC)c(F)c1F
InChIInChI=1S/C25H40F2O.C23H36F2O/c1-4-6-8-9-11-13-21-22(18-23(28-3)25(27)24(21)26)20-16-14-19(15-17-20)12-10-7-5-2;1-4-6-8-10-17-12-14-18(15-13-17)20-16-21(26-3)23(25)22(24)19(20)11-9-7-5-2/h18-20H,4-17H2,1-3H3;16-18H,4-15H2,1-3H3
InChIKeyKDRINHLPXJXYHF-UHFFFAOYSA-N
XLogP15.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.13
LogP ≤ 515.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,3-difluoro-4-heptyl-1-methoxy-5-(4-pentylcyclohexyl)benzene;2,3-difluoro-1-methoxy-4-pentyl-5-(4-pentylcyclohexyl)benzene with MolForge

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Related Compounds

1-(4-butylcyclohexyl)-3,4-difluoro-5-methoxy-2-(methoxymethyl)benzene
CID 161479920
2,3-difluoro-1-methoxy-4-(4-pentylcyclohexyl)benzene
CID 53418387
4-but-3-enyl-2,3-difluoro-1-methoxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 173390288
2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
CID 19103732
2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene
CID 67896005
2-(2,3-difluoro-4-methoxyphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837056
2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868521
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
2-methyl-4-nonyl-1-(4-nonylcyclohexyl)benzene
CID 19008146
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 134358701
2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene
CID 134358385
3-[(2R,4aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-7-methoxynaphthalene
CID 20807504

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-heptyl-1-methoxy-5-(4-pentylcyclohexyl)benzene;2,3-difluoro-1-methoxy-4-pentyl-5-(4-pentylcyclohexyl)benzene?
The IUPAC name of 2,3-difluoro-4-heptyl-1-methoxy-5-(4-pentylcyclohexyl)benzene;2,3-difluoro-1-methoxy-4-pentyl-5-(4-pentylcyclohexyl)benzene (CID 88609734) is 2,3-difluoro-4-heptyl-1-methoxy-5-(4-pentylcyclohexyl)benzene;2,3-difluoro-1-methoxy-4-pentyl-5-(4-pentylcyclohexyl)benzene.
What is the SMILES notation for 2,3-difluoro-4-heptyl-1-methoxy-5-(4-pentylcyclohexyl)benzene;2,3-difluoro-1-methoxy-4-pentyl-5-(4-pentylcyclohexyl)benzene?
The canonical SMILES for 2,3-difluoro-4-heptyl-1-methoxy-5-(4-pentylcyclohexyl)benzene;2,3-difluoro-1-methoxy-4-pentyl-5-(4-pentylcyclohexyl)benzene is CCCCCCCc1c(C2CCC(CCCCC)CC2)cc(OC)c(F)c1F.CCCCCc1c(C2CCC(CCCCC)CC2)cc(OC)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-heptyl-1-methoxy-5-(4-pentylcyclohexyl)benzene;2,3-difluoro-1-methoxy-4-pentyl-5-(4-pentylcyclohexyl)benzene?
The InChIKey is KDRINHLPXJXYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40F2O.C23H36F2O/c1-4-6-8-9-11-13-21-22(18-23(28-3)25(27)24(21)26)20-16-14-19(15-17-20)12-10-7-5-2;1-4-6-8-10-17-12-14-18(15-13-17)20-16-21(26-3)23(25)22(24)19(20)11-9-7-5-2/h18-20H,4-17H2,1-3H3;16-18H,4-15H2,1-3H3.
What are the key properties of 2,3-difluoro-4-heptyl-1-methoxy-5-(4-pentylcyclohexyl)benzene;2,3-difluoro-1-methoxy-4-pentyl-5-(4-pentylcyclohexyl)benzene?
2,3-difluoro-4-heptyl-1-methoxy-5-(4-pentylcyclohexyl)benzene;2,3-difluoro-1-methoxy-4-pentyl-5-(4-pentylcyclohexyl)benzene has a molecular weight of 761.13 g/mol, XLogP of 15.90, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-heptyl-1-methoxy-5-(4-pentylcyclohexyl)benzene;2,3-difluoro-1-methoxy-4-pentyl-5-(4-pentylcyclohexyl)benzene is sourced from PubChem (CID 88609734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).