(3-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol

C16H15BrO3 — CID 61100919

IUPAC(3-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
SMILESOC(c1cccc(Br)c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H15BrO3/c17-13-4-1-3-11(9-13)16(18)12-5-6-14-15(10-12)20-8-2-7-19-14/h1,3-6,9-10,16,18H,2,7-8H2
InChIKeyFWNBHEAHYZBJMN-UHFFFAOYSA-N
MW335.20 g/mol
LogP3.69
Rot. Bonds2

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

(3-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol (PubChem CID 61100919) has the molecular formula C16H15BrO3 and a molecular weight of 335.20 g/mol. Its IUPAC name is (3-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol.

Molecular Properties

Compound Name(3-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
PubChem CID61100919
Molecular FormulaC16H15BrO3
Molecular Weight335.20 g/mol
Exact Mass334.02
IUPAC Name(3-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
SMILESOC(c1cccc(Br)c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H15BrO3/c17-13-4-1-3-11(9-13)16(18)12-5-6-14-15(10-12)20-8-2-7-19-14/h1,3-6,9-10,16,18H,2,7-8H2
InChIKeyFWNBHEAHYZBJMN-UHFFFAOYSA-N
XLogP3.69
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-iodophenyl)methanol
CID 61101436
(3-bromo-5-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 107947446
(3-bromophenyl)-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanol
CID 61080813
3-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(hydroxy)methyl]benzonitrile
CID 115481169
bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409
(3-bromo-4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 115566324
(5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 61100918
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3,5-dimethylphenyl)methanol
CID 61101261
7-bromo-8-[(3-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433244
7-[1-bromo-2-(3-bromophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437541
(2-bromo-5-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 61099888
(3-bromo-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 81475614

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol?
The IUPAC name of (3-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol (CID 61100919) is (3-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol.
What is the SMILES notation for (3-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol?
The canonical SMILES for (3-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol is OC(c1cccc(Br)c1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of (3-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol?
The InChIKey is FWNBHEAHYZBJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO3/c17-13-4-1-3-11(9-13)16(18)12-5-6-14-15(10-12)20-8-2-7-19-14/h1,3-6,9-10,16,18H,2,7-8H2.
What are the key properties of (3-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol?
(3-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol has a molecular weight of 335.20 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol is sourced from PubChem (CID 61100919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).