4-(5-bromo-2-ethylphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one

C17H11BrO3 — CID 129147418

IUPAC4-(5-bromo-2-ethylphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one
SMILESCCc1ccc(Br)cc1C1=C(O)c2c(c3ccc2o3)C1=O
InChIInChI=1S/C17H11BrO3/c1-2-8-3-4-9(18)7-10(8)13-16(19)14-11-5-6-12(21-11)15(14)17(13)20/h3-7,19H,2H2,1H3
InChIKeyVXDNZXVUFFVQDJ-UHFFFAOYSA-N
MW343.18 g/mol
LogP4.82
Rot. Bonds2

About 4-(5-bromo-2-ethylphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one

4-(5-bromo-2-ethylphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one (PubChem CID 129147418) has the molecular formula C17H11BrO3 and a molecular weight of 343.18 g/mol. Its IUPAC name is 4-(5-bromo-2-ethylphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one.

Molecular Properties

Compound Name4-(5-bromo-2-ethylphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one
PubChem CID129147418
Molecular FormulaC17H11BrO3
Molecular Weight343.18 g/mol
Exact Mass341.99
IUPAC Name4-(5-bromo-2-ethylphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one
SMILESCCc1ccc(Br)cc1C1=C(O)c2c(c3ccc2o3)C1=O
InChIInChI=1S/C17H11BrO3/c1-2-8-3-4-9(18)7-10(8)13-16(19)14-11-5-6-12(21-11)15(14)17(13)20/h3-7,19H,2H2,1H3
InChIKeyVXDNZXVUFFVQDJ-UHFFFAOYSA-N
XLogP4.82
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-ethylphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one?
The IUPAC name of 4-(5-bromo-2-ethylphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one (CID 129147418) is 4-(5-bromo-2-ethylphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one.
What is the SMILES notation for 4-(5-bromo-2-ethylphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one?
The canonical SMILES for 4-(5-bromo-2-ethylphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one is CCc1ccc(Br)cc1C1=C(O)c2c(c3ccc2o3)C1=O.
What is the InChIKey of 4-(5-bromo-2-ethylphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one?
The InChIKey is VXDNZXVUFFVQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrO3/c1-2-8-3-4-9(18)7-10(8)13-16(19)14-11-5-6-12(21-11)15(14)17(13)20/h3-7,19H,2H2,1H3.
What are the key properties of 4-(5-bromo-2-ethylphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one?
4-(5-bromo-2-ethylphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one has a molecular weight of 343.18 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-ethylphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one is sourced from PubChem (CID 129147418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).