7-bromo-1-methoxy-9-(3-methylphenyl)-3-oxabicyclo[4.2.2]dec-7-en-2-one

C17H19BrO3 — CID 163483725

IUPAC7-bromo-1-methoxy-9-(3-methylphenyl)-3-oxabicyclo[4.2.2]dec-7-en-2-one
SMILESCOC12C=C(Br)C(CCOC1=O)CC2c1cccc(C)c1
InChIInChI=1S/C17H19BrO3/c1-11-4-3-5-12(8-11)14-9-13-6-7-21-16(19)17(14,20-2)10-15(13)18/h3-5,8,10,13-14H,6-7,9H2,1-2H3
InChIKeyCGSYEYAZVCFAOO-UHFFFAOYSA-N
MW351.24 g/mol
LogP3.71
Rot. Bonds2

About 7-bromo-1-methoxy-9-(3-methylphenyl)-3-oxabicyclo[4.2.2]dec-7-en-2-one

7-bromo-1-methoxy-9-(3-methylphenyl)-3-oxabicyclo[4.2.2]dec-7-en-2-one (PubChem CID 163483725) has the molecular formula C17H19BrO3 and a molecular weight of 351.24 g/mol. Its IUPAC name is 7-bromo-1-methoxy-9-(3-methylphenyl)-3-oxabicyclo[4.2.2]dec-7-en-2-one.

Molecular Properties

Compound Name7-bromo-1-methoxy-9-(3-methylphenyl)-3-oxabicyclo[4.2.2]dec-7-en-2-one
PubChem CID163483725
Molecular FormulaC17H19BrO3
Molecular Weight351.24 g/mol
Exact Mass350.05
IUPAC Name7-bromo-1-methoxy-9-(3-methylphenyl)-3-oxabicyclo[4.2.2]dec-7-en-2-one
SMILESCOC12C=C(Br)C(CCOC1=O)CC2c1cccc(C)c1
InChIInChI=1S/C17H19BrO3/c1-11-4-3-5-12(8-11)14-9-13-6-7-21-16(19)17(14,20-2)10-15(13)18/h3-5,8,10,13-14H,6-7,9H2,1-2H3
InChIKeyCGSYEYAZVCFAOO-UHFFFAOYSA-N
XLogP3.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-methoxy-9-(3-methylphenyl)-3-oxabicyclo[4.2.2]dec-7-en-2-one?
The IUPAC name of 7-bromo-1-methoxy-9-(3-methylphenyl)-3-oxabicyclo[4.2.2]dec-7-en-2-one (CID 163483725) is 7-bromo-1-methoxy-9-(3-methylphenyl)-3-oxabicyclo[4.2.2]dec-7-en-2-one.
What is the SMILES notation for 7-bromo-1-methoxy-9-(3-methylphenyl)-3-oxabicyclo[4.2.2]dec-7-en-2-one?
The canonical SMILES for 7-bromo-1-methoxy-9-(3-methylphenyl)-3-oxabicyclo[4.2.2]dec-7-en-2-one is COC12C=C(Br)C(CCOC1=O)CC2c1cccc(C)c1.
What is the InChIKey of 7-bromo-1-methoxy-9-(3-methylphenyl)-3-oxabicyclo[4.2.2]dec-7-en-2-one?
The InChIKey is CGSYEYAZVCFAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO3/c1-11-4-3-5-12(8-11)14-9-13-6-7-21-16(19)17(14,20-2)10-15(13)18/h3-5,8,10,13-14H,6-7,9H2,1-2H3.
What are the key properties of 7-bromo-1-methoxy-9-(3-methylphenyl)-3-oxabicyclo[4.2.2]dec-7-en-2-one?
7-bromo-1-methoxy-9-(3-methylphenyl)-3-oxabicyclo[4.2.2]dec-7-en-2-one has a molecular weight of 351.24 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-methoxy-9-(3-methylphenyl)-3-oxabicyclo[4.2.2]dec-7-en-2-one is sourced from PubChem (CID 163483725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).