(2-bromo-5-methylphenyl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanol

C16H14BrClO3 — CID 81111283

IUPAC(2-bromo-5-methylphenyl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanol
SMILESCc1ccc(Br)c(C(O)c2cc3c(cc2Cl)OCCO3)c1
InChIInChI=1S/C16H14BrClO3/c1-9-2-3-12(17)10(6-9)16(19)11-7-14-15(8-13(11)18)21-5-4-20-14/h2-3,6-8,16,19H,4-5H2,1H3
InChIKeyBHOKWPSQBPZACT-UHFFFAOYSA-N
MW369.64 g/mol
LogP4.26
Rot. Bonds2

About (2-bromo-5-methylphenyl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanol

(2-bromo-5-methylphenyl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanol (PubChem CID 81111283) has the molecular formula C16H14BrClO3 and a molecular weight of 369.64 g/mol. Its IUPAC name is (2-bromo-5-methylphenyl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanol.

Molecular Properties

Compound Name(2-bromo-5-methylphenyl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanol
PubChem CID81111283
Molecular FormulaC16H14BrClO3
Molecular Weight369.64 g/mol
Exact Mass367.98
IUPAC Name(2-bromo-5-methylphenyl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanol
SMILESCc1ccc(Br)c(C(O)c2cc3c(cc2Cl)OCCO3)c1
InChIInChI=1S/C16H14BrClO3/c1-9-2-3-12(17)10(6-9)16(19)11-7-14-15(8-13(11)18)21-5-4-20-14/h2-3,6-8,16,19H,4-5H2,1H3
InChIKeyBHOKWPSQBPZACT-UHFFFAOYSA-N
XLogP4.26
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 ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-[bromo-(2-fluoro-5-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63444787
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-methylphenyl)methanol
CID 63195028
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,5-dichlorothiophen-3-yl)methanol
CID 107964190
7-[bromo-(4-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63445103
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylfuran-2-yl)methanol
CID 61081396
(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 82759401
(2-bromo-5-methylphenyl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
CID 81109944
(5-bromothiophen-3-yl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanol
CID 107964192
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,4-dimethylphenyl)methanamine
CID 43330439
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-1-ol
CID 61082590
7-(1-bromoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 61096362
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-chlorothiophen-2-yl)methanol
CID 62276704

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methylphenyl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanol?
The IUPAC name of (2-bromo-5-methylphenyl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanol (CID 81111283) is (2-bromo-5-methylphenyl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanol.
What is the SMILES notation for (2-bromo-5-methylphenyl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanol?
The canonical SMILES for (2-bromo-5-methylphenyl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanol is Cc1ccc(Br)c(C(O)c2cc3c(cc2Cl)OCCO3)c1.
What is the InChIKey of (2-bromo-5-methylphenyl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanol?
The InChIKey is BHOKWPSQBPZACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClO3/c1-9-2-3-12(17)10(6-9)16(19)11-7-14-15(8-13(11)18)21-5-4-20-14/h2-3,6-8,16,19H,4-5H2,1H3.
What are the key properties of (2-bromo-5-methylphenyl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanol?
(2-bromo-5-methylphenyl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanol has a molecular weight of 369.64 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methylphenyl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanol is sourced from PubChem (CID 81111283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).