(3-bromophenyl)-(4-ethyl-3-phenyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanone

C21H19BrO2 — CID 73348955

IUPAC(3-bromophenyl)-(4-ethyl-3-phenyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanone
SMILESCCC12C=CC(O1)C(C(=O)c1cccc(Br)c1)C2c1ccccc1
InChIInChI=1S/C21H19BrO2/c1-2-21-12-11-17(24-21)18(19(21)14-7-4-3-5-8-14)20(23)15-9-6-10-16(22)13-15/h3-13,17-19H,2H2,1H3
InChIKeyATSRRQZRLDRNPV-UHFFFAOYSA-N
MW383.29 g/mol
LogP5.15
Rot. Bonds4

About (3-bromophenyl)-(4-ethyl-3-phenyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanone

(3-bromophenyl)-(4-ethyl-3-phenyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanone (PubChem CID 73348955) has the molecular formula C21H19BrO2 and a molecular weight of 383.29 g/mol. Its IUPAC name is (3-bromophenyl)-(4-ethyl-3-phenyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanone.

Molecular Properties

Compound Name(3-bromophenyl)-(4-ethyl-3-phenyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanone
PubChem CID73348955
Molecular FormulaC21H19BrO2
Molecular Weight383.29 g/mol
Exact Mass382.06
IUPAC Name(3-bromophenyl)-(4-ethyl-3-phenyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanone
SMILESCCC12C=CC(O1)C(C(=O)c1cccc(Br)c1)C2c1ccccc1
InChIInChI=1S/C21H19BrO2/c1-2-21-12-11-17(24-21)18(19(21)14-7-4-3-5-8-14)20(23)15-9-6-10-16(22)13-15/h3-13,17-19H,2H2,1H3
InChIKeyATSRRQZRLDRNPV-UHFFFAOYSA-N
XLogP5.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.29
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-(4-ethyl-3-phenyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanone?
The IUPAC name of (3-bromophenyl)-(4-ethyl-3-phenyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanone (CID 73348955) is (3-bromophenyl)-(4-ethyl-3-phenyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanone.
What is the SMILES notation for (3-bromophenyl)-(4-ethyl-3-phenyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanone?
The canonical SMILES for (3-bromophenyl)-(4-ethyl-3-phenyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanone is CCC12C=CC(O1)C(C(=O)c1cccc(Br)c1)C2c1ccccc1.
What is the InChIKey of (3-bromophenyl)-(4-ethyl-3-phenyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanone?
The InChIKey is ATSRRQZRLDRNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrO2/c1-2-21-12-11-17(24-21)18(19(21)14-7-4-3-5-8-14)20(23)15-9-6-10-16(22)13-15/h3-13,17-19H,2H2,1H3.
What are the key properties of (3-bromophenyl)-(4-ethyl-3-phenyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanone?
(3-bromophenyl)-(4-ethyl-3-phenyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanone has a molecular weight of 383.29 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-(4-ethyl-3-phenyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanone is sourced from PubChem (CID 73348955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).