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

C14H12Br2O4 — CID 106855349

IUPAC(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-bromofuran-3-yl)methanol
SMILESOC(c1cc2c(cc1Br)OCCCO2)c1ccoc1Br
InChIInChI=1S/C14H12Br2O4/c15-10-7-12-11(18-3-1-4-19-12)6-9(10)13(17)8-2-5-20-14(8)16/h2,5-7,13,17H,1,3-4H2
InChIKeyQYELJZNFTMFLPX-UHFFFAOYSA-N
MW404.05 g/mol
LogP4.05
Rot. Bonds2

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

(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-bromofuran-3-yl)methanol (PubChem CID 106855349) has the molecular formula C14H12Br2O4 and a molecular weight of 404.05 g/mol. Its IUPAC name is (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-bromofuran-3-yl)methanol.

Molecular Properties

Compound Name(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-bromofuran-3-yl)methanol
PubChem CID106855349
Molecular FormulaC14H12Br2O4
Molecular Weight404.05 g/mol
Exact Mass401.91
IUPAC Name(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-bromofuran-3-yl)methanol
SMILESOC(c1cc2c(cc1Br)OCCCO2)c1ccoc1Br
InChIInChI=1S/C14H12Br2O4/c15-10-7-12-11(18-3-1-4-19-12)6-9(10)13(17)8-2-5-20-14(8)16/h2,5-7,13,17H,1,3-4H2
InChIKeyQYELJZNFTMFLPX-UHFFFAOYSA-N
XLogP4.05
TPSA51.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.05
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-bromofuran-3-yl)methanol with MolForge

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Related Compounds

(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(furan-2-yl)methanol
CID 61087648
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylfuran-2-yl)methanol
CID 61087644
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylthiophen-2-yl)methanol
CID 61087646
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-methylfuran-3-yl)methanamine
CID 43464699
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,5-dichlorothiophen-3-yl)methanol
CID 107964177
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4,5-dimethylthiophen-2-yl)methanol
CID 65238690
7-bromo-8-[bromo-(3-methylfuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63441682
7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 84712960
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-bromo-2-fluorophenyl)methanol
CID 61080809
7-bromo-8-[bromo-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63441237
7-bromo-8-[(4-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433023
(2-bromo-5-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 61099888

Frequently Asked Questions

What is the IUPAC name of (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-bromofuran-3-yl)methanol?
The IUPAC name of (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-bromofuran-3-yl)methanol (CID 106855349) is (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-bromofuran-3-yl)methanol.
What is the SMILES notation for (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-bromofuran-3-yl)methanol?
The canonical SMILES for (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-bromofuran-3-yl)methanol is OC(c1cc2c(cc1Br)OCCCO2)c1ccoc1Br.
What is the InChIKey of (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-bromofuran-3-yl)methanol?
The InChIKey is QYELJZNFTMFLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2O4/c15-10-7-12-11(18-3-1-4-19-12)6-9(10)13(17)8-2-5-20-14(8)16/h2,5-7,13,17H,1,3-4H2.
What are the key properties of (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-bromofuran-3-yl)methanol?
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-bromofuran-3-yl)methanol has a molecular weight of 404.05 g/mol, XLogP of 4.05, 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)-(2-bromofuran-3-yl)methanol is sourced from PubChem (CID 106855349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).