(1S)-1-(4,6-difluoro-7-hexoxydibenzofuran-3-yl)propan-1-ol

C21H24F2O3 — CID 125490766

IUPAC(1S)-1-(4,6-difluoro-7-hexoxydibenzofuran-3-yl)propan-1-ol
SMILESCCCCCCOc1ccc2c(oc3c(F)c([C@@H](O)CC)ccc32)c1F
InChIInChI=1S/C21H24F2O3/c1-3-5-6-7-12-25-17-11-10-14-13-8-9-15(16(24)4-2)18(22)20(13)26-21(14)19(17)23/h8-11,16,24H,3-7,12H2,1-2H3/t16-/m0/s1
InChIKeyWOQRDYUJTMWJIQ-INIZCTEOSA-N
MW362.42 g/mol
LogP6.27
Rot. Bonds8

About (1S)-1-(4,6-difluoro-7-hexoxydibenzofuran-3-yl)propan-1-ol

(1S)-1-(4,6-difluoro-7-hexoxydibenzofuran-3-yl)propan-1-ol (PubChem CID 125490766) has the molecular formula C21H24F2O3 and a molecular weight of 362.42 g/mol. Its IUPAC name is (1S)-1-(4,6-difluoro-7-hexoxydibenzofuran-3-yl)propan-1-ol.

Molecular Properties

Compound Name(1S)-1-(4,6-difluoro-7-hexoxydibenzofuran-3-yl)propan-1-ol
PubChem CID125490766
Molecular FormulaC21H24F2O3
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name(1S)-1-(4,6-difluoro-7-hexoxydibenzofuran-3-yl)propan-1-ol
SMILESCCCCCCOc1ccc2c(oc3c(F)c([C@@H](O)CC)ccc32)c1F
InChIInChI=1S/C21H24F2O3/c1-3-5-6-7-12-25-17-11-10-14-13-8-9-15(16(24)4-2)18(22)20(13)26-21(14)19(17)23/h8-11,16,24H,3-7,12H2,1-2H3/t16-/m0/s1
InChIKeyWOQRDYUJTMWJIQ-INIZCTEOSA-N
XLogP6.27
TPSA42.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.42
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(7-butoxy-4,6-difluorodibenzofuran-3-yl)propan-1-ol
CID 125490777
3-ethoxy-4,6-difluoro-7-pentoxydibenzofuran
CID 118372758
3-butoxy-4,6-difluoro-7-pentoxydibenzofuran
CID 118372770
3-butoxy-4,6-difluoro-7-methoxydibenzofuran
CID 121245755
3-butoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzofuran
CID 121245762
1,8-difluoro-2-hexoxy-7-nonoxyphenanthrene
CID 21267305
1,8-difluoro-2-nonoxy-7-octoxyphenanthrene
CID 21267352
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
(1S)-1-(2-hexoxyphenyl)propan-1-ol
CID 78930140
1-(2-heptoxyphenyl)propan-1-ol
CID 43503487
(1S)-1-(2-heptoxyphenyl)propan-1-ol
CID 78944609
4,6-difluoro-3-(5-propylnonoxy)-7-(trifluoromethoxy)dibenzofuran
CID 122606063

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4,6-difluoro-7-hexoxydibenzofuran-3-yl)propan-1-ol?
The IUPAC name of (1S)-1-(4,6-difluoro-7-hexoxydibenzofuran-3-yl)propan-1-ol (CID 125490766) is (1S)-1-(4,6-difluoro-7-hexoxydibenzofuran-3-yl)propan-1-ol.
What is the SMILES notation for (1S)-1-(4,6-difluoro-7-hexoxydibenzofuran-3-yl)propan-1-ol?
The canonical SMILES for (1S)-1-(4,6-difluoro-7-hexoxydibenzofuran-3-yl)propan-1-ol is CCCCCCOc1ccc2c(oc3c(F)c([C@@H](O)CC)ccc32)c1F.
What is the InChIKey of (1S)-1-(4,6-difluoro-7-hexoxydibenzofuran-3-yl)propan-1-ol?
The InChIKey is WOQRDYUJTMWJIQ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24F2O3/c1-3-5-6-7-12-25-17-11-10-14-13-8-9-15(16(24)4-2)18(22)20(13)26-21(14)19(17)23/h8-11,16,24H,3-7,12H2,1-2H3/t16-/m0/s1.
What are the key properties of (1S)-1-(4,6-difluoro-7-hexoxydibenzofuran-3-yl)propan-1-ol?
(1S)-1-(4,6-difluoro-7-hexoxydibenzofuran-3-yl)propan-1-ol has a molecular weight of 362.42 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4,6-difluoro-7-hexoxydibenzofuran-3-yl)propan-1-ol is sourced from PubChem (CID 125490766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).