1-butoxy-2,3-difluoro-4-octoxybenzene;bis(2,3-difluoro-1-heptoxy-4-propoxybenzene);2,3-difluoro-1-methoxy-4-nonoxybenzene;2,3-difluoro-1-methoxy-4-octoxybenzene;1-ethoxy-2,3-difluoro-4-octoxybenzene

C97H146F12O12 — CID 158241991

IUPAC1-butoxy-2,3-difluoro-4-octoxybenzene;bis(2,3-difluoro-1-heptoxy-4-propoxybenzene);2,3-difluoro-1-methoxy-4-nonoxybenzene;2,3-difluoro-1-methoxy-4-octoxybenzene;1-ethoxy-2,3-difluoro-4-octoxybenzene
SMILESCCCCCCCCCOc1ccc(OC)c(F)c1F.CCCCCCCCOc1ccc(OC)c(F)c1F.CCCCCCCCOc1ccc(OCC)c(F)c1F.CCCCCCCCOc1ccc(OCCCC)c(F)c1F.CCCCCCCOc1ccc(OCCC)c(F)c1F.CCCCCCCOc1ccc(OCCC)c(F)c1F
InChIInChI=1S/C18H28F2O2.4C16H24F2O2.C15H22F2O2/c1-3-5-7-8-9-10-14-22-16-12-11-15(17(19)18(16)20)21-13-6-4-2;1-3-4-5-6-7-8-9-12-20-14-11-10-13(19-2)15(17)16(14)18;2*1-3-5-6-7-8-12-20-14-10-9-13(19-11-4-2)15(17)16(14)18;1-3-5-6-7-8-9-12-20-14-11-10-13(19-4-2)15(17)16(14)18;1-3-4-5-6-7-8-11-19-13-10-9-12(18-2)14(16)15(13)17/h11-12H,3-10,13-14H2,1-2H3;10-11H,3-9,12H2,1-2H3;2*9-10H,3-8,11-12H2,1-2H3;10-11H,3-9,12H2,1-2H3;9-10H,3-8,11H2,1-2H3
InChIKeyGFQOWGJVPSPSKJ-UHFFFAOYSA-N
MW1732.20 g/mol
LogP31.01
Rot. Bonds61

About 1-butoxy-2,3-difluoro-4-octoxybenzene;bis(2,3-difluoro-1-heptoxy-4-propoxybenzene);2,3-difluoro-1-methoxy-4-nonoxybenzene;2,3-difluoro-1-methoxy-4-octoxybenzene;1-ethoxy-2,3-difluoro-4-octoxybenzene

1-butoxy-2,3-difluoro-4-octoxybenzene;bis(2,3-difluoro-1-heptoxy-4-propoxybenzene);2,3-difluoro-1-methoxy-4-nonoxybenzene;2,3-difluoro-1-methoxy-4-octoxybenzene;1-ethoxy-2,3-difluoro-4-octoxybenzene (PubChem CID 158241991) has the molecular formula C97H146F12O12 and a molecular weight of 1732.20 g/mol. Its IUPAC name is 1-butoxy-2,3-difluoro-4-octoxybenzene;bis(2,3-difluoro-1-heptoxy-4-propoxybenzene);2,3-difluoro-1-methoxy-4-nonoxybenzene;2,3-difluoro-1-methoxy-4-octoxybenzene;1-ethoxy-2,3-difluoro-4-octoxybenzene.

Molecular Properties

Compound Name1-butoxy-2,3-difluoro-4-octoxybenzene;bis(2,3-difluoro-1-heptoxy-4-propoxybenzene);2,3-difluoro-1-methoxy-4-nonoxybenzene;2,3-difluoro-1-methoxy-4-octoxybenzene;1-ethoxy-2,3-difluoro-4-octoxybenzene
PubChem CID158241991
Molecular FormulaC97H146F12O12
Molecular Weight1732.20 g/mol
Exact Mass1731.06
IUPAC Name1-butoxy-2,3-difluoro-4-octoxybenzene;bis(2,3-difluoro-1-heptoxy-4-propoxybenzene);2,3-difluoro-1-methoxy-4-nonoxybenzene;2,3-difluoro-1-methoxy-4-octoxybenzene;1-ethoxy-2,3-difluoro-4-octoxybenzene
SMILESCCCCCCCCCOc1ccc(OC)c(F)c1F.CCCCCCCCOc1ccc(OC)c(F)c1F.CCCCCCCCOc1ccc(OCC)c(F)c1F.CCCCCCCCOc1ccc(OCCCC)c(F)c1F.CCCCCCCOc1ccc(OCCC)c(F)c1F.CCCCCCCOc1ccc(OCCC)c(F)c1F
InChIInChI=1S/C18H28F2O2.4C16H24F2O2.C15H22F2O2/c1-3-5-7-8-9-10-14-22-16-12-11-15(17(19)18(16)20)21-13-6-4-2;1-3-4-5-6-7-8-9-12-20-14-11-10-13(19-2)15(17)16(14)18;2*1-3-5-6-7-8-12-20-14-10-9-13(19-11-4-2)15(17)16(14)18;1-3-5-6-7-8-9-12-20-14-11-10-13(19-4-2)15(17)16(14)18;1-3-4-5-6-7-8-11-19-13-10-9-12(18-2)14(16)15(13)17/h11-12H,3-10,13-14H2,1-2H3;10-11H,3-9,12H2,1-2H3;2*9-10H,3-8,11-12H2,1-2H3;10-11H,3-9,12H2,1-2H3;9-10H,3-8,11H2,1-2H3
InChIKeyGFQOWGJVPSPSKJ-UHFFFAOYSA-N
XLogP31.01
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds61
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001732.20
LogP ≤ 531.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-butoxy-2,3-difluoro-4-octoxybenzene;bis(2,3-difluoro-1-heptoxy-4-propoxybenzene);2,3-difluoro-1-methoxy-4-nonoxybenzene;2,3-difluoro-1-methoxy-4-octoxybenzene;1-ethoxy-2,3-difluoro-4-octoxybenzene with MolForge

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Related Compounds

1-butoxy-2,3-difluoro-4-heptoxybenzene;1-butoxy-2,3-difluoro-4-hexoxybenzene;1-butoxy-2,3-difluoro-4-octoxybenzene;1-butoxy-2,3-difluoro-4-pentoxybenzene;2,3-difluoro-1-methoxy-4-nonoxybenzene;2,3-difluoro-1-methoxy-4-octoxybenzene
CID 159048658
1-butoxy-2,3-difluoro-4-methoxybenzene
CID 118933366
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
bis(1-butoxy-2,3-difluoro-4-methylbenzene);bis(2,3-difluoro-1-hexoxy-4-methylbenzene);bis(2,3-difluoro-1-methyl-4-pentoxybenzene);bis(2,3-difluoro-1-methyl-4-propoxybenzene)
CID 162113743
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene
CID 125478760
1-butoxy-2,3-difluoro-4-(4-fluorobutoxy)benzene
CID 153282559
1-butoxy-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene;1-butoxy-4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzene;2,3-difluoro-1-methoxy-4-[(4-propylcyclohexyl)methoxy]benzene;2,3-difluoro-1-pentoxy-4-[(4-propylcyclohexyl)methoxy]benzene;2,3-difluoro-1-propoxy-4-[(4-propylcyclohexyl)methoxy]benzene;1-ethoxy-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene;1-ethoxy-4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzene;1-[(4-ethylcyclohexyl)methoxy]-2,3-difluoro-4-pentoxybenzene;1-[(4-ethylcyclohexyl)methoxy]-2,3-difluoro-4-propoxybenzene;molecular hydrogen
CID 159620361
1-butoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;2,3-difluoro-1-heptoxy-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;2,3-difluoro-1-hexoxy-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;2,3-difluoro-1-methoxy-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-nonoxybenzene;2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-octoxybenzene;2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-pentoxybenzene;2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-propoxybenzene;1-ethoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-methoxybenzene
CID 158742771
2,3-difluoro-1-hexoxy-4-iodobenzene
CID 57049487
1,8-difluoro-2-hexoxy-7-nonoxyphenanthrene
CID 21267305
1,8-difluoro-2-nonoxy-7-octoxyphenanthrene
CID 21267352
1-(2-chloro-4-ethoxy-3-fluorophenyl)-2,3-difluoro-4-hexoxybenzene
CID 125478968

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-2,3-difluoro-4-octoxybenzene;bis(2,3-difluoro-1-heptoxy-4-propoxybenzene);2,3-difluoro-1-methoxy-4-nonoxybenzene;2,3-difluoro-1-methoxy-4-octoxybenzene;1-ethoxy-2,3-difluoro-4-octoxybenzene?
The IUPAC name of 1-butoxy-2,3-difluoro-4-octoxybenzene;bis(2,3-difluoro-1-heptoxy-4-propoxybenzene);2,3-difluoro-1-methoxy-4-nonoxybenzene;2,3-difluoro-1-methoxy-4-octoxybenzene;1-ethoxy-2,3-difluoro-4-octoxybenzene (CID 158241991) is 1-butoxy-2,3-difluoro-4-octoxybenzene;bis(2,3-difluoro-1-heptoxy-4-propoxybenzene);2,3-difluoro-1-methoxy-4-nonoxybenzene;2,3-difluoro-1-methoxy-4-octoxybenzene;1-ethoxy-2,3-difluoro-4-octoxybenzene.
What is the SMILES notation for 1-butoxy-2,3-difluoro-4-octoxybenzene;bis(2,3-difluoro-1-heptoxy-4-propoxybenzene);2,3-difluoro-1-methoxy-4-nonoxybenzene;2,3-difluoro-1-methoxy-4-octoxybenzene;1-ethoxy-2,3-difluoro-4-octoxybenzene?
The canonical SMILES for 1-butoxy-2,3-difluoro-4-octoxybenzene;bis(2,3-difluoro-1-heptoxy-4-propoxybenzene);2,3-difluoro-1-methoxy-4-nonoxybenzene;2,3-difluoro-1-methoxy-4-octoxybenzene;1-ethoxy-2,3-difluoro-4-octoxybenzene is CCCCCCCCCOc1ccc(OC)c(F)c1F.CCCCCCCCOc1ccc(OC)c(F)c1F.CCCCCCCCOc1ccc(OCC)c(F)c1F.CCCCCCCCOc1ccc(OCCCC)c(F)c1F.CCCCCCCOc1ccc(OCCC)c(F)c1F.CCCCCCCOc1ccc(OCCC)c(F)c1F.
What is the InChIKey of 1-butoxy-2,3-difluoro-4-octoxybenzene;bis(2,3-difluoro-1-heptoxy-4-propoxybenzene);2,3-difluoro-1-methoxy-4-nonoxybenzene;2,3-difluoro-1-methoxy-4-octoxybenzene;1-ethoxy-2,3-difluoro-4-octoxybenzene?
The InChIKey is GFQOWGJVPSPSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F2O2.4C16H24F2O2.C15H22F2O2/c1-3-5-7-8-9-10-14-22-16-12-11-15(17(19)18(16)20)21-13-6-4-2;1-3-4-5-6-7-8-9-12-20-14-11-10-13(19-2)15(17)16(14)18;2*1-3-5-6-7-8-12-20-14-10-9-13(19-11-4-2)15(17)16(14)18;1-3-5-6-7-8-9-12-20-14-11-10-13(19-4-2)15(17)16(14)18;1-3-4-5-6-7-8-11-19-13-10-9-12(18-2)14(16)15(13)17/h11-12H,3-10,13-14H2,1-2H3;10-11H,3-9,12H2,1-2H3;2*9-10H,3-8,11-12H2,1-2H3;10-11H,3-9,12H2,1-2H3;9-10H,3-8,11H2,1-2H3.
What are the key properties of 1-butoxy-2,3-difluoro-4-octoxybenzene;bis(2,3-difluoro-1-heptoxy-4-propoxybenzene);2,3-difluoro-1-methoxy-4-nonoxybenzene;2,3-difluoro-1-methoxy-4-octoxybenzene;1-ethoxy-2,3-difluoro-4-octoxybenzene?
1-butoxy-2,3-difluoro-4-octoxybenzene;bis(2,3-difluoro-1-heptoxy-4-propoxybenzene);2,3-difluoro-1-methoxy-4-nonoxybenzene;2,3-difluoro-1-methoxy-4-octoxybenzene;1-ethoxy-2,3-difluoro-4-octoxybenzene has a molecular weight of 1732.20 g/mol, XLogP of 31.01, 61 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-2,3-difluoro-4-octoxybenzene;bis(2,3-difluoro-1-heptoxy-4-propoxybenzene);2,3-difluoro-1-methoxy-4-nonoxybenzene;2,3-difluoro-1-methoxy-4-octoxybenzene;1-ethoxy-2,3-difluoro-4-octoxybenzene is sourced from PubChem (CID 158241991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).