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

C97H146F12O12 — CID 159048658

IUPAC1-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
SMILESCCCCCCCCCOc1ccc(OC)c(F)c1F.CCCCCCCCOc1ccc(OC)c(F)c1F.CCCCCCCCOc1ccc(OCCCC)c(F)c1F.CCCCCCCOc1ccc(OCCCC)c(F)c1F.CCCCCCOc1ccc(OCCCC)c(F)c1F.CCCCCOc1ccc(OCCCC)c(F)c1F
InChIInChI=1S/C18H28F2O2.C17H26F2O2.2C16H24F2O2.2C15H22F2O2/c1-3-5-7-8-9-10-14-22-16-12-11-15(17(19)18(16)20)21-13-6-4-2;1-3-5-7-8-9-13-21-15-11-10-14(16(18)17(15)19)20-12-6-4-2;1-3-4-5-6-7-8-9-12-20-14-11-10-13(19-2)15(17)16(14)18;1-3-5-7-8-12-20-14-10-9-13(15(17)16(14)18)19-11-6-4-2;1-3-4-5-6-7-8-11-19-13-10-9-12(18-2)14(16)15(13)17;1-3-5-7-11-19-13-9-8-12(14(16)15(13)17)18-10-6-4-2/h11-12H,3-10,13-14H2,1-2H3;10-11H,3-9,12-13H2,1-2H3;10-11H,3-9,12H2,1-2H3;9-10H,3-8,11-12H2,1-2H3;9-10H,3-8,11H2,1-2H3;8-9H,3-7,10-11H2,1-2H3
InChIKeyJWZCYEFWPBLZLK-UHFFFAOYSA-N
MW1732.20 g/mol
LogP31.01
Rot. Bonds61

About 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

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 (PubChem CID 159048658) has the molecular formula C97H146F12O12 and a molecular weight of 1732.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID159048658
Molecular FormulaC97H146F12O12
Molecular Weight1732.20 g/mol
Exact Mass1731.06
IUPAC Name1-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
SMILESCCCCCCCCCOc1ccc(OC)c(F)c1F.CCCCCCCCOc1ccc(OC)c(F)c1F.CCCCCCCCOc1ccc(OCCCC)c(F)c1F.CCCCCCCOc1ccc(OCCCC)c(F)c1F.CCCCCCOc1ccc(OCCCC)c(F)c1F.CCCCCOc1ccc(OCCCC)c(F)c1F
InChIInChI=1S/C18H28F2O2.C17H26F2O2.2C16H24F2O2.2C15H22F2O2/c1-3-5-7-8-9-10-14-22-16-12-11-15(17(19)18(16)20)21-13-6-4-2;1-3-5-7-8-9-13-21-15-11-10-14(16(18)17(15)19)20-12-6-4-2;1-3-4-5-6-7-8-9-12-20-14-11-10-13(19-2)15(17)16(14)18;1-3-5-7-8-12-20-14-10-9-13(15(17)16(14)18)19-11-6-4-2;1-3-4-5-6-7-8-11-19-13-10-9-12(18-2)14(16)15(13)17;1-3-5-7-11-19-13-9-8-12(14(16)15(13)17)18-10-6-4-2/h11-12H,3-10,13-14H2,1-2H3;10-11H,3-9,12-13H2,1-2H3;10-11H,3-9,12H2,1-2H3;9-10H,3-8,11-12H2,1-2H3;9-10H,3-8,11H2,1-2H3;8-9H,3-7,10-11H2,1-2H3
InChIKeyJWZCYEFWPBLZLK-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-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 with MolForge

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Related Compounds

1-butoxy-2,3-difluoro-4-methoxybenzene
CID 118933366
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
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-butoxy-2,3-difluoro-4-(4-fluorobutoxy)benzene
CID 153282559
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene
CID 125478760
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-butoxy-2,3,4-trifluorobenzene
CID 53441447
3-butoxy-4,6-difluoro-7-methoxydibenzofuran
CID 121245755
3-butoxy-4,6-difluoro-7-methoxydibenzothiophene
CID 118458293

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCOc1ccc(OC)c(F)c1F.CCCCCCCCOc1ccc(OC)c(F)c1F.CCCCCCCCOc1ccc(OCCCC)c(F)c1F.CCCCCCCOc1ccc(OCCCC)c(F)c1F.CCCCCCOc1ccc(OCCCC)c(F)c1F.CCCCCOc1ccc(OCCCC)c(F)c1F.
What is the InChIKey of 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?
The InChIKey is JWZCYEFWPBLZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F2O2.C17H26F2O2.2C16H24F2O2.2C15H22F2O2/c1-3-5-7-8-9-10-14-22-16-12-11-15(17(19)18(16)20)21-13-6-4-2;1-3-5-7-8-9-13-21-15-11-10-14(16(18)17(15)19)20-12-6-4-2;1-3-4-5-6-7-8-9-12-20-14-11-10-13(19-2)15(17)16(14)18;1-3-5-7-8-12-20-14-10-9-13(15(17)16(14)18)19-11-6-4-2;1-3-4-5-6-7-8-11-19-13-10-9-12(18-2)14(16)15(13)17;1-3-5-7-11-19-13-9-8-12(14(16)15(13)17)18-10-6-4-2/h11-12H,3-10,13-14H2,1-2H3;10-11H,3-9,12-13H2,1-2H3;10-11H,3-9,12H2,1-2H3;9-10H,3-8,11-12H2,1-2H3;9-10H,3-8,11H2,1-2H3;8-9H,3-7,10-11H2,1-2H3.
What are the key properties of 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?
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 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-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 is sourced from PubChem (CID 159048658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).