(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylfuran-2-yl)methanol

C15H15BrO4 — CID 61087644

IUPAC(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylfuran-2-yl)methanol
SMILESCc1ccoc1C(O)c1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C15H15BrO4/c1-9-3-6-20-15(9)14(17)10-7-12-13(8-11(10)16)19-5-2-4-18-12/h3,6-8,14,17H,2,4-5H2,1H3
InChIKeyQFJKCAMNYMHSJC-UHFFFAOYSA-N
MW339.19 g/mol
LogP3.59
Rot. Bonds2

About (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylfuran-2-yl)methanol

(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylfuran-2-yl)methanol (PubChem CID 61087644) has the molecular formula C15H15BrO4 and a molecular weight of 339.19 g/mol. Its IUPAC name is (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylfuran-2-yl)methanol.

Molecular Properties

Compound Name(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylfuran-2-yl)methanol
PubChem CID61087644
Molecular FormulaC15H15BrO4
Molecular Weight339.19 g/mol
Exact Mass338.02
IUPAC Name(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylfuran-2-yl)methanol
SMILESCc1ccoc1C(O)c1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C15H15BrO4/c1-9-3-6-20-15(9)14(17)10-7-12-13(8-11(10)16)19-5-2-4-18-12/h3,6-8,14,17H,2,4-5H2,1H3
InChIKeyQFJKCAMNYMHSJC-UHFFFAOYSA-N
XLogP3.59
TPSA51.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylfuran-2-yl)methanol?
The IUPAC name of (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylfuran-2-yl)methanol (CID 61087644) is (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylfuran-2-yl)methanol.
What is the SMILES notation for (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylfuran-2-yl)methanol?
The canonical SMILES for (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylfuran-2-yl)methanol is Cc1ccoc1C(O)c1cc2c(cc1Br)OCCCO2.
What is the InChIKey of (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylfuran-2-yl)methanol?
The InChIKey is QFJKCAMNYMHSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO4/c1-9-3-6-20-15(9)14(17)10-7-12-13(8-11(10)16)19-5-2-4-18-12/h3,6-8,14,17H,2,4-5H2,1H3.
What are the key properties of (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylfuran-2-yl)methanol?
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylfuran-2-yl)methanol has a molecular weight of 339.19 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylfuran-2-yl)methanol is sourced from PubChem (CID 61087644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).