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

C16H14BrClO3 — CID 107947446

IUPAC(3-bromo-5-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
SMILESOC(c1cc(Cl)cc(Br)c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H14BrClO3/c17-12-6-11(7-13(18)9-12)16(19)10-2-3-14-15(8-10)21-5-1-4-20-14/h2-3,6-9,16,19H,1,4-5H2
InChIKeyPRMMKNCBIRFYQR-UHFFFAOYSA-N
MW369.64 g/mol
LogP4.35
Rot. Bonds2

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

(3-bromo-5-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol (PubChem CID 107947446) has the molecular formula C16H14BrClO3 and a molecular weight of 369.64 g/mol. Its IUPAC name is (3-bromo-5-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol.

Molecular Properties

Compound Name(3-bromo-5-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
PubChem CID107947446
Molecular FormulaC16H14BrClO3
Molecular Weight369.64 g/mol
Exact Mass367.98
IUPAC Name(3-bromo-5-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
SMILESOC(c1cc(Cl)cc(Br)c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H14BrClO3/c17-12-6-11(7-13(18)9-12)16(19)10-2-3-14-15(8-10)21-5-1-4-20-14/h2-3,6-9,16,19H,1,4-5H2
InChIKeyPRMMKNCBIRFYQR-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-chromen-6-yl)methanol
CID 107955595
(3-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 61100919
(3-bromo-4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 115566324
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3,5-dimethylphenyl)methanol
CID 61101261
bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409
6-[(3-bromo-5-chlorophenyl)-chloromethyl]-3,4-dihydro-2H-chromene
CID 107957741
(5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 61100918
(3,5-dichlorophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanol
CID 61100429
(3-bromo-5-fluorophenyl)-(3,4-dihydro-2H-chromen-6-yl)methanol
CID 61080782
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-iodophenyl)methanol
CID 61101436
(3-bromo-5-chlorophenyl)-(4-cyclobutylphenyl)methanol
CID 107947823
(3-bromophenyl)-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanol
CID 61080813

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol?
The IUPAC name of (3-bromo-5-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol (CID 107947446) is (3-bromo-5-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol.
What is the SMILES notation for (3-bromo-5-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol?
The canonical SMILES for (3-bromo-5-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol is OC(c1cc(Cl)cc(Br)c1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of (3-bromo-5-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol?
The InChIKey is PRMMKNCBIRFYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClO3/c17-12-6-11(7-13(18)9-12)16(19)10-2-3-14-15(8-10)21-5-1-4-20-14/h2-3,6-9,16,19H,1,4-5H2.
What are the key properties of (3-bromo-5-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol?
(3-bromo-5-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-5-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol is sourced from PubChem (CID 107947446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).