1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)ethanol

C17H17BrO3 — CID 63893287

IUPAC1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)ethanol
SMILESCc1ccc(CC(O)c2cc(Br)c3c(c2)OCO3)cc1C
InChIInChI=1S/C17H17BrO3/c1-10-3-4-12(5-11(10)2)6-15(19)13-7-14(18)17-16(8-13)20-9-21-17/h3-5,7-8,15,19H,6,9H2,1-2H3
InChIKeyCVNRTRUGIQWSQS-UHFFFAOYSA-N
MW349.22 g/mol
LogP4.07
Rot. Bonds3

About 1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)ethanol

1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)ethanol (PubChem CID 63893287) has the molecular formula C17H17BrO3 and a molecular weight of 349.22 g/mol. Its IUPAC name is 1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)ethanol.

Molecular Properties

Compound Name1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)ethanol
PubChem CID63893287
Molecular FormulaC17H17BrO3
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)ethanol
SMILESCc1ccc(CC(O)c2cc(Br)c3c(c2)OCO3)cc1C
InChIInChI=1S/C17H17BrO3/c1-10-3-4-12(5-11(10)2)6-15(19)13-7-14(18)17-16(8-13)20-9-21-17/h3-5,7-8,15,19H,6,9H2,1-2H3
InChIKeyCVNRTRUGIQWSQS-UHFFFAOYSA-N
XLogP4.07
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)ethanol?
The IUPAC name of 1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)ethanol (CID 63893287) is 1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)ethanol.
What is the SMILES notation for 1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)ethanol?
The canonical SMILES for 1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)ethanol is Cc1ccc(CC(O)c2cc(Br)c3c(c2)OCO3)cc1C.
What is the InChIKey of 1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)ethanol?
The InChIKey is CVNRTRUGIQWSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO3/c1-10-3-4-12(5-11(10)2)6-15(19)13-7-14(18)17-16(8-13)20-9-21-17/h3-5,7-8,15,19H,6,9H2,1-2H3.
What are the key properties of 1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)ethanol?
1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)ethanol has a molecular weight of 349.22 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)ethanol is sourced from PubChem (CID 63893287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).