7-[bromo-(2,4-dimethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene

C17H17BrO2 — CID 66396942

IUPAC7-[bromo-(2,4-dimethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene
SMILESCOc1ccc(C(Br)C2Cc3ccccc32)c(OC)c1
InChIInChI=1S/C17H17BrO2/c1-19-12-7-8-14(16(10-12)20-2)17(18)15-9-11-5-3-4-6-13(11)15/h3-8,10,15,17H,9H2,1-2H3
InChIKeyTVWWLRNIDZLGEY-UHFFFAOYSA-N
MW333.23 g/mol
LogP4.48
Rot. Bonds4

About 7-[bromo-(2,4-dimethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene

7-[bromo-(2,4-dimethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene (PubChem CID 66396942) has the molecular formula C17H17BrO2 and a molecular weight of 333.23 g/mol. Its IUPAC name is 7-[bromo-(2,4-dimethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene.

Molecular Properties

Compound Name7-[bromo-(2,4-dimethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene
PubChem CID66396942
Molecular FormulaC17H17BrO2
Molecular Weight333.23 g/mol
Exact Mass332.04
IUPAC Name7-[bromo-(2,4-dimethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene
SMILESCOc1ccc(C(Br)C2Cc3ccccc32)c(OC)c1
InChIInChI=1S/C17H17BrO2/c1-19-12-7-8-14(16(10-12)20-2)17(18)15-9-11-5-3-4-6-13(11)15/h3-8,10,15,17H,9H2,1-2H3
InChIKeyTVWWLRNIDZLGEY-UHFFFAOYSA-N
XLogP4.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 54.48
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-(2-chloro-4,5-dimethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 66395194
7-[bromo-(4-methoxy-3-methylphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 66395778
7-[bromo-(5-bromo-2-ethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 66395777
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,4-dimethoxyaniline
CID 66419675
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-methoxyphenyl)methanamine
CID 64984334
(2-bromo-4-methoxyphenyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanol
CID 62719512
7-[(2-bromo-4-methoxyphenoxy)methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 104707526
2-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]-2,3-dihydro-1H-indene
CID 106893941
2-[chloro-(2,5-dimethoxyphenyl)methyl]-2,3-dihydro-1H-indene
CID 106893752
(2-bromo-4-methoxyphenyl)-(2,3-dihydro-1H-inden-2-yl)methanamine
CID 106892723
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(5-fluoro-2-methoxyphenyl)methanamine
CID 66394751
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-methoxyphenyl)ethanamine
CID 64984484

Frequently Asked Questions

What is the IUPAC name of 7-[bromo-(2,4-dimethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene?
The IUPAC name of 7-[bromo-(2,4-dimethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene (CID 66396942) is 7-[bromo-(2,4-dimethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene.
What is the SMILES notation for 7-[bromo-(2,4-dimethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene?
The canonical SMILES for 7-[bromo-(2,4-dimethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene is COc1ccc(C(Br)C2Cc3ccccc32)c(OC)c1.
What is the InChIKey of 7-[bromo-(2,4-dimethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene?
The InChIKey is TVWWLRNIDZLGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO2/c1-19-12-7-8-14(16(10-12)20-2)17(18)15-9-11-5-3-4-6-13(11)15/h3-8,10,15,17H,9H2,1-2H3.
What are the key properties of 7-[bromo-(2,4-dimethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene?
7-[bromo-(2,4-dimethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene has a molecular weight of 333.23 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bromo-(2,4-dimethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene is sourced from PubChem (CID 66396942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).