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

C16H14BrClO3 — CID 63195028

IUPAC(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-methylphenyl)methanol
SMILESCc1ccc(C(O)c2cc3c(cc2Br)OCCO3)cc1Cl
InChIInChI=1S/C16H14BrClO3/c1-9-2-3-10(6-13(9)18)16(19)11-7-14-15(8-12(11)17)21-5-4-20-14/h2-3,6-8,16,19H,4-5H2,1H3
InChIKeyDDIPPYMGMVGTIK-UHFFFAOYSA-N
MW369.64 g/mol
LogP4.26
Rot. Bonds2

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

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-methylphenyl)methanol (PubChem CID 63195028) has the molecular formula C16H14BrClO3 and a molecular weight of 369.64 g/mol. Its IUPAC name is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-methylphenyl)methanol.

Molecular Properties

Compound Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-methylphenyl)methanol
PubChem CID63195028
Molecular FormulaC16H14BrClO3
Molecular Weight369.64 g/mol
Exact Mass367.98
IUPAC Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-methylphenyl)methanol
SMILESCc1ccc(C(O)c2cc3c(cc2Br)OCCO3)cc1Cl
InChIInChI=1S/C16H14BrClO3/c1-9-2-3-10(6-13(9)18)16(19)11-7-14-15(8-12(11)17)21-5-4-20-14/h2-3,6-8,16,19H,4-5H2,1H3
InChIKeyDDIPPYMGMVGTIK-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

(3-chloro-4-methylphenyl)-(2,5-dibromo-4-methylphenyl)methanol
CID 81473543
7-[bromo-(3-chloro-4-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63444784
(4-bromo-3-chlorophenyl)-(3-chloro-4-methylphenyl)methanol
CID 107562230
(3-bromo-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 81475614
(2-bromo-5-methylphenyl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanol
CID 81111283
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-fluorophenyl)methanol
CID 61080805
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-fluorophenyl)methanol
CID 82876026
(3-chloro-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 63194485
(4-bromo-3-chlorophenyl)-(4-chloro-2,5-dimethylphenyl)methanol
CID 81294913
7-[bromo-(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437501
6-bromo-7-[bromo-(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63441059
(4-bromo-5-methylthiophen-2-yl)-(3-chloro-4-methylphenyl)methanol
CID 102834859

Frequently Asked Questions

What is the IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-methylphenyl)methanol?
The IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-methylphenyl)methanol (CID 63195028) is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-methylphenyl)methanol.
What is the SMILES notation for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-methylphenyl)methanol?
The canonical SMILES for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-methylphenyl)methanol is Cc1ccc(C(O)c2cc3c(cc2Br)OCCO3)cc1Cl.
What is the InChIKey of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-methylphenyl)methanol?
The InChIKey is DDIPPYMGMVGTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClO3/c1-9-2-3-10(6-13(9)18)16(19)11-7-14-15(8-12(11)17)21-5-4-20-14/h2-3,6-8,16,19H,4-5H2,1H3.
What are the key properties of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-methylphenyl)methanol?
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-methylphenyl)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 (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-methylphenyl)methanol is sourced from PubChem (CID 63195028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).