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

C17H16BrClO2 — CID 66395194

IUPAC7-[bromo-(2-chloro-4,5-dimethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene
SMILESCOc1cc(Cl)c(C(Br)C2Cc3ccccc32)cc1OC
InChIInChI=1S/C17H16BrClO2/c1-20-15-8-13(14(19)9-16(15)21-2)17(18)12-7-10-5-3-4-6-11(10)12/h3-6,8-9,12,17H,7H2,1-2H3
InChIKeyPGYZXJMQKXPISX-UHFFFAOYSA-N
MW367.67 g/mol
LogP5.13
Rot. Bonds4

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

7-[bromo-(2-chloro-4,5-dimethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene (PubChem CID 66395194) has the molecular formula C17H16BrClO2 and a molecular weight of 367.67 g/mol. Its IUPAC name is 7-[bromo-(2-chloro-4,5-dimethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene.

Molecular Properties

Compound Name7-[bromo-(2-chloro-4,5-dimethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene
PubChem CID66395194
Molecular FormulaC17H16BrClO2
Molecular Weight367.67 g/mol
Exact Mass366.00
IUPAC Name7-[bromo-(2-chloro-4,5-dimethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene
SMILESCOc1cc(Cl)c(C(Br)C2Cc3ccccc32)cc1OC
InChIInChI=1S/C17H16BrClO2/c1-20-15-8-13(14(19)9-16(15)21-2)17(18)12-7-10-5-3-4-6-11(10)12/h3-6,8-9,12,17H,7H2,1-2H3
InChIKeyPGYZXJMQKXPISX-UHFFFAOYSA-N
XLogP5.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.67
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

7-[bromo-(2,4-dimethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 66396942
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
1-[bromo-(2,2-dimethylcyclopropyl)methyl]-2-chloro-4,5-dimethoxybenzene
CID 107002722
N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-chloro-4-methoxyphenyl)methyl]ethanamine
CID 66394948
1-[bromo-(2-bromophenyl)methyl]-2-chloro-4,5-dimethoxybenzene
CID 63445141
1-[bromo-(2-fluorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene
CID 63444828
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(5-fluoro-2-methoxyphenyl)methanamine
CID 66394751
2-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]-2,3-dihydro-1H-indene
CID 106893941
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-dichlorophenyl)methanol
CID 64986314
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-methoxy-5-methylphenyl)ethanol
CID 64986723
3-[bromo-(2-chloro-4,5-dimethoxyphenyl)methyl]thiolane 1,1-dioxide
CID 64906024

Frequently Asked Questions

What is the IUPAC name of 7-[bromo-(2-chloro-4,5-dimethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene?
The IUPAC name of 7-[bromo-(2-chloro-4,5-dimethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene (CID 66395194) is 7-[bromo-(2-chloro-4,5-dimethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene.
What is the SMILES notation for 7-[bromo-(2-chloro-4,5-dimethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene?
The canonical SMILES for 7-[bromo-(2-chloro-4,5-dimethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene is COc1cc(Cl)c(C(Br)C2Cc3ccccc32)cc1OC.
What is the InChIKey of 7-[bromo-(2-chloro-4,5-dimethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene?
The InChIKey is PGYZXJMQKXPISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClO2/c1-20-15-8-13(14(19)9-16(15)21-2)17(18)12-7-10-5-3-4-6-11(10)12/h3-6,8-9,12,17H,7H2,1-2H3.
What are the key properties of 7-[bromo-(2-chloro-4,5-dimethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene?
7-[bromo-(2-chloro-4,5-dimethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene has a molecular weight of 367.67 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bromo-(2-chloro-4,5-dimethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene is sourced from PubChem (CID 66395194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).