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

C16H14BrClO3 — CID 115566324

IUPAC(3-bromo-4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
SMILESOC(c1ccc(Cl)c(Br)c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H14BrClO3/c17-12-8-10(2-4-13(12)18)16(19)11-3-5-14-15(9-11)21-7-1-6-20-14/h2-5,8-9,16,19H,1,6-7H2
InChIKeyQJAXBEZBYHFQAT-UHFFFAOYSA-N
MW369.64 g/mol
LogP4.35
Rot. Bonds2

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

(3-bromo-4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol (PubChem CID 115566324) has the molecular formula C16H14BrClO3 and a molecular weight of 369.64 g/mol. Its IUPAC name is (3-bromo-4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol.

Molecular Properties

Compound Name(3-bromo-4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
PubChem CID115566324
Molecular FormulaC16H14BrClO3
Molecular Weight369.64 g/mol
Exact Mass367.98
IUPAC Name(3-bromo-4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
SMILESOC(c1ccc(Cl)c(Br)c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H14BrClO3/c17-12-8-10(2-4-13(12)18)16(19)11-3-5-14-15(9-11)21-7-1-6-20-14/h2-5,8-9,16,19H,1,6-7H2
InChIKeyQJAXBEZBYHFQAT-UHFFFAOYSA-N
XLogP4.35
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.64
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromo-5-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 107947446
(3-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 61100919
bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409
(3-bromo-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 81475614
[(3-bromo-4-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydrazine
CID 105261083
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3,5-dimethylphenyl)methanol
CID 61101261
7-[(3-bromo-4-methylphenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 81460256
1,3-benzodioxol-5-yl-(3,4-dichlorophenyl)methanol
CID 61082396
(2-bromo-5-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 61099888
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-iodophenyl)methanol
CID 61101436
7-bromo-8-chloro-3,4-dihydro-2H-1,5-benzodioxepine
CID 43152834
(5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 61100918

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol?
The IUPAC name of (3-bromo-4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol (CID 115566324) is (3-bromo-4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol.
What is the SMILES notation for (3-bromo-4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol?
The canonical SMILES for (3-bromo-4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol is OC(c1ccc(Cl)c(Br)c1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of (3-bromo-4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol?
The InChIKey is QJAXBEZBYHFQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClO3/c17-12-8-10(2-4-13(12)18)16(19)11-3-5-14-15(9-11)21-7-1-6-20-14/h2-5,8-9,16,19H,1,6-7H2.
What are the key properties of (3-bromo-4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol?
(3-bromo-4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol has a molecular weight of 369.64 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol is sourced from PubChem (CID 115566324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).