1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(furan-2-yl)propan-1-ol

C16H18O4 — CID 105094293

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(furan-2-yl)propan-1-ol
SMILESOC(CCc1ccco1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H18O4/c17-14(6-5-13-3-1-8-18-13)12-4-7-15-16(11-12)20-10-2-9-19-15/h1,3-4,7-8,11,14,17H,2,5-6,9-10H2
InChIKeyJIKPGRSVNCSKOT-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.11
Rot. Bonds4

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(furan-2-yl)propan-1-ol

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(furan-2-yl)propan-1-ol (PubChem CID 105094293) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(furan-2-yl)propan-1-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(furan-2-yl)propan-1-ol
PubChem CID105094293
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(furan-2-yl)propan-1-ol
SMILESOC(CCc1ccco1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H18O4/c17-14(6-5-13-3-1-8-18-13)12-4-7-15-16(11-12)20-10-2-9-19-15/h1,3-4,7-8,11,14,17H,2,5-6,9-10H2
InChIKeyJIKPGRSVNCSKOT-UHFFFAOYSA-N
XLogP3.11
TPSA51.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1H-inden-5-yl)-3-(furan-2-yl)propan-1-ol
CID 114195082
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pyridin-2-ylpropan-1-ol
CID 105094348
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 60869534
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanenitrile
CID 82082719
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenylpropan-1-ol
CID 64513516
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 103006159
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol
CID 103006160
1-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diol
CID 45122033
3-(azepan-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol
CID 82105523
1-(4-fluoro-3-methylphenyl)-3-(furan-2-yl)propan-1-ol
CID 105094003
3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 65184600
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(furan-2-yl)ethanol
CID 83171228

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(furan-2-yl)propan-1-ol?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(furan-2-yl)propan-1-ol (CID 105094293) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(furan-2-yl)propan-1-ol.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(furan-2-yl)propan-1-ol?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(furan-2-yl)propan-1-ol is OC(CCc1ccco1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(furan-2-yl)propan-1-ol?
The InChIKey is JIKPGRSVNCSKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c17-14(6-5-13-3-1-8-18-13)12-4-7-15-16(11-12)20-10-2-9-19-15/h1,3-4,7-8,11,14,17H,2,5-6,9-10H2.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(furan-2-yl)propan-1-ol?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(furan-2-yl)propan-1-ol has a molecular weight of 274.32 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(furan-2-yl)propan-1-ol is sourced from PubChem (CID 105094293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).