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

C16H15BrO3 — CID 81475614

IUPAC(3-bromo-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
SMILESCc1ccc(C(O)c2ccc3c(c2)OCCO3)cc1Br
InChIInChI=1S/C16H15BrO3/c1-10-2-3-11(8-13(10)17)16(18)12-4-5-14-15(9-12)20-7-6-19-14/h2-5,8-9,16,18H,6-7H2,1H3
InChIKeyVGLTWAXAJLMWHQ-UHFFFAOYSA-N
MW335.20 g/mol
LogP3.61
Rot. Bonds2

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

(3-bromo-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol (PubChem CID 81475614) has the molecular formula C16H15BrO3 and a molecular weight of 335.20 g/mol. Its IUPAC name is (3-bromo-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol.

Molecular Properties

Compound Name(3-bromo-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
PubChem CID81475614
Molecular FormulaC16H15BrO3
Molecular Weight335.20 g/mol
Exact Mass334.02
IUPAC Name(3-bromo-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
SMILESCc1ccc(C(O)c2ccc3c(c2)OCCO3)cc1Br
InChIInChI=1S/C16H15BrO3/c1-10-2-3-11(8-13(10)17)16(18)12-4-5-14-15(9-12)20-7-6-19-14/h2-5,8-9,16,18H,6-7H2,1H3
InChIKeyVGLTWAXAJLMWHQ-UHFFFAOYSA-N
XLogP3.61
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 ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409
7-[(3-bromo-4-methylphenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 81460256
(3-bromo-4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 115566324
(3-bromo-4-methylphenyl)-(2,3-dihydrofuran-5-yl)methanol
CID 102650836
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-methylphenyl)methanol
CID 63195028
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3,5-dimethylphenyl)methanol
CID 61101261
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylthiophen-3-yl)methanol
CID 79808329
(3-bromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 55238404
(4,5-dibromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 80535432
(5-bromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 61088813
(3-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 61100919
(3-bromo-4-methylphenyl)-(3-methylphenyl)methanol
CID 114978122

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol?
The IUPAC name of (3-bromo-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol (CID 81475614) is (3-bromo-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol.
What is the SMILES notation for (3-bromo-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol?
The canonical SMILES for (3-bromo-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol is Cc1ccc(C(O)c2ccc3c(c2)OCCO3)cc1Br.
What is the InChIKey of (3-bromo-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol?
The InChIKey is VGLTWAXAJLMWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO3/c1-10-2-3-11(8-13(10)17)16(18)12-4-5-14-15(9-12)20-7-6-19-14/h2-5,8-9,16,18H,6-7H2,1H3.
What are the key properties of (3-bromo-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol?
(3-bromo-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol has a molecular weight of 335.20 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol is sourced from PubChem (CID 81475614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).