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

C14H13BrO4 — CID 61087648

IUPAC(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(furan-2-yl)methanol
SMILESOC(c1ccco1)c1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C14H13BrO4/c15-10-8-13-12(18-5-2-6-19-13)7-9(10)14(16)11-3-1-4-17-11/h1,3-4,7-8,14,16H,2,5-6H2
InChIKeyAYOQCTQADZAAJR-UHFFFAOYSA-N
MW325.16 g/mol
LogP3.29
Rot. Bonds2

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

(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(furan-2-yl)methanol (PubChem CID 61087648) has the molecular formula C14H13BrO4 and a molecular weight of 325.16 g/mol. Its IUPAC name is (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(furan-2-yl)methanol.

Molecular Properties

Compound Name(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(furan-2-yl)methanol
PubChem CID61087648
Molecular FormulaC14H13BrO4
Molecular Weight325.16 g/mol
Exact Mass324.00
IUPAC Name(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(furan-2-yl)methanol
SMILESOC(c1ccco1)c1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C14H13BrO4/c15-10-8-13-12(18-5-2-6-19-13)7-9(10)14(16)11-3-1-4-17-11/h1,3-4,7-8,14,16H,2,5-6H2
InChIKeyAYOQCTQADZAAJR-UHFFFAOYSA-N
XLogP3.29
TPSA51.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 53.29
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)-(furan-2-yl)methanol?
The IUPAC name of (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(furan-2-yl)methanol (CID 61087648) is (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(furan-2-yl)methanol.
What is the SMILES notation for (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(furan-2-yl)methanol?
The canonical SMILES for (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(furan-2-yl)methanol is OC(c1ccco1)c1cc2c(cc1Br)OCCCO2.
What is the InChIKey of (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(furan-2-yl)methanol?
The InChIKey is AYOQCTQADZAAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO4/c15-10-8-13-12(18-5-2-6-19-13)7-9(10)14(16)11-3-1-4-17-11/h1,3-4,7-8,14,16H,2,5-6H2.
What are the key properties of (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(furan-2-yl)methanol?
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(furan-2-yl)methanol has a molecular weight of 325.16 g/mol, XLogP of 3.29, 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)-(furan-2-yl)methanol is sourced from PubChem (CID 61087648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).