7-[bromo-(4-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine

C16H14BrClO2 — CID 63445103

IUPAC7-[bromo-(4-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
SMILESCc1ccc(C(Br)c2cc3c(cc2Cl)OCCO3)cc1
InChIInChI=1S/C16H14BrClO2/c1-10-2-4-11(5-3-10)16(17)12-8-14-15(9-13(12)18)20-7-6-19-14/h2-5,8-9,16H,6-7H2,1H3
InChIKeyGNTOMEQXWAKOHX-UHFFFAOYSA-N
MW353.64 g/mol
LogP4.90
Rot. Bonds2

About 7-[bromo-(4-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine

7-[bromo-(4-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine (PubChem CID 63445103) has the molecular formula C16H14BrClO2 and a molecular weight of 353.64 g/mol. Its IUPAC name is 7-[bromo-(4-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name7-[bromo-(4-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
PubChem CID63445103
Molecular FormulaC16H14BrClO2
Molecular Weight353.64 g/mol
Exact Mass351.99
IUPAC Name7-[bromo-(4-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
SMILESCc1ccc(C(Br)c2cc3c(cc2Cl)OCCO3)cc1
InChIInChI=1S/C16H14BrClO2/c1-10-2-4-11(5-3-10)16(17)12-8-14-15(9-13(12)18)20-7-6-19-14/h2-5,8-9,16H,6-7H2,1H3
InChIKeyGNTOMEQXWAKOHX-UHFFFAOYSA-N
XLogP4.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.64
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

7-[bromo-(3-chloro-4-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63444784
6-bromo-7-[bromo-(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63441059
7-[bromo-(2-fluoro-5-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63444787
7-(1-bromoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 61096362
7-[bromo-(2-fluoro-3-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 81482099
7-[bromo-(5-fluoro-2-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63444741
6-[bromo-(5-bromo-2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63438899
6-[bromo-(4-bromo-2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63438944
7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 79997439
(2-bromo-5-methylphenyl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanol
CID 81111283
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,4-dimethylphenyl)methanamine
CID 43330439
7-[1-bromo-2-(3-methylphenyl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63444788

Frequently Asked Questions

What is the IUPAC name of 7-[bromo-(4-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 7-[bromo-(4-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine (CID 63445103) is 7-[bromo-(4-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 7-[bromo-(4-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 7-[bromo-(4-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine is Cc1ccc(C(Br)c2cc3c(cc2Cl)OCCO3)cc1.
What is the InChIKey of 7-[bromo-(4-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine?
The InChIKey is GNTOMEQXWAKOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClO2/c1-10-2-4-11(5-3-10)16(17)12-8-14-15(9-13(12)18)20-7-6-19-14/h2-5,8-9,16H,6-7H2,1H3.
What are the key properties of 7-[bromo-(4-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine?
7-[bromo-(4-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine has a molecular weight of 353.64 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bromo-(4-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 63445103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).