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

C17H17BrO — CID 66395778

IUPAC7-[bromo-(4-methoxy-3-methylphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene
SMILESCOc1ccc(C(Br)C2Cc3ccccc32)cc1C
InChIInChI=1S/C17H17BrO/c1-11-9-13(7-8-16(11)19-2)17(18)15-10-12-5-3-4-6-14(12)15/h3-9,15,17H,10H2,1-2H3
InChIKeyQENAKHWCTRFYDF-UHFFFAOYSA-N
MW317.23 g/mol
LogP4.78
Rot. Bonds3

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

7-[bromo-(4-methoxy-3-methylphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene (PubChem CID 66395778) has the molecular formula C17H17BrO and a molecular weight of 317.23 g/mol. Its IUPAC name is 7-[bromo-(4-methoxy-3-methylphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene.

Molecular Properties

Compound Name7-[bromo-(4-methoxy-3-methylphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene
PubChem CID66395778
Molecular FormulaC17H17BrO
Molecular Weight317.23 g/mol
Exact Mass316.05
IUPAC Name7-[bromo-(4-methoxy-3-methylphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene
SMILESCOc1ccc(C(Br)C2Cc3ccccc32)cc1C
InChIInChI=1S/C17H17BrO/c1-11-9-13(7-8-16(11)19-2)17(18)15-10-12-5-3-4-6-14(12)15/h3-9,15,17H,10H2,1-2H3
InChIKeyQENAKHWCTRFYDF-UHFFFAOYSA-N
XLogP4.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[bromo-(4-methoxy-3-methylphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene?
The IUPAC name of 7-[bromo-(4-methoxy-3-methylphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene (CID 66395778) is 7-[bromo-(4-methoxy-3-methylphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene.
What is the SMILES notation for 7-[bromo-(4-methoxy-3-methylphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene?
The canonical SMILES for 7-[bromo-(4-methoxy-3-methylphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene is COc1ccc(C(Br)C2Cc3ccccc32)cc1C.
What is the InChIKey of 7-[bromo-(4-methoxy-3-methylphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene?
The InChIKey is QENAKHWCTRFYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO/c1-11-9-13(7-8-16(11)19-2)17(18)15-10-12-5-3-4-6-14(12)15/h3-9,15,17H,10H2,1-2H3.
What are the key properties of 7-[bromo-(4-methoxy-3-methylphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene?
7-[bromo-(4-methoxy-3-methylphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene has a molecular weight of 317.23 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bromo-(4-methoxy-3-methylphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene is sourced from PubChem (CID 66395778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).