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

C21H19BrO2 — CID 73356556

IUPAC[3-(3-bromophenyl)-4-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone
SMILESCCC12C=CC(O1)C(C(=O)c1ccccc1)C2c1cccc(Br)c1
InChIInChI=1S/C21H19BrO2/c1-2-21-12-11-17(24-21)18(20(23)14-7-4-3-5-8-14)19(21)15-9-6-10-16(22)13-15/h3-13,17-19H,2H2,1H3
InChIKeyIDUBUEXIAMWARH-UHFFFAOYSA-N
MW383.29 g/mol
LogP5.15
Rot. Bonds4

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

[3-(3-bromophenyl)-4-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone (PubChem CID 73356556) has the molecular formula C21H19BrO2 and a molecular weight of 383.29 g/mol. Its IUPAC name is [3-(3-bromophenyl)-4-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-(3-bromophenyl)-4-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone
PubChem CID73356556
Molecular FormulaC21H19BrO2
Molecular Weight383.29 g/mol
Exact Mass382.06
IUPAC Name[3-(3-bromophenyl)-4-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone
SMILESCCC12C=CC(O1)C(C(=O)c1ccccc1)C2c1cccc(Br)c1
InChIInChI=1S/C21H19BrO2/c1-2-21-12-11-17(24-21)18(20(23)14-7-4-3-5-8-14)19(21)15-9-6-10-16(22)13-15/h3-13,17-19H,2H2,1H3
InChIKeyIDUBUEXIAMWARH-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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Related Compounds

(3-bromophenyl)-(4-ethyl-3-phenyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanone
CID 73348955
1-[3-(3-bromophenyl)-2-hydroxy-2-methylcyclopropyl]ethanone
CID 138653379
3-bromobenzoic acid;ethane
CID 143530590
[(1S,2R,5S,6R)-6-(3-bromophenyl)-2-hydroxy-2-methyl-5-nitrocyclohexyl]-phenylmethanone
CID 122399534
[(2S,3R)-2,3-diphenylcyclopropyl]-phenylmethanone
CID 13111202
diethyl (2R,4S,5R)-4-benzoyl-2-(4-bromophenyl)-5-phenyloxolane-3,3-dicarboxylate
CID 50942380
1-(3-bromophenyl)propan-1-one;ethane
CID 145351715
3-(3-bromophenyl)-2,2-dimethyloxirane
CID 87295088
(4R,5S,6R)-5-benzoyl-6-(3-bromophenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 41179988
1-[(3-bromobenzoyl)amino]-2-phenylcyclopropane-1-carboxylic acid
CID 84558954
(1R,2R,3R)-2-(4-amino-3-bromophenyl)-1-ethyl-3-phenylcyclopropane-1-carboxylic acid
CID 90198644
tert-butyl 3-(3-bromophenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 68647261

Frequently Asked Questions

What is the IUPAC name of [3-(3-bromophenyl)-4-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone?
The IUPAC name of [3-(3-bromophenyl)-4-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone (CID 73356556) is [3-(3-bromophenyl)-4-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone.
What is the SMILES notation for [3-(3-bromophenyl)-4-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone?
The canonical SMILES for [3-(3-bromophenyl)-4-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone is CCC12C=CC(O1)C(C(=O)c1ccccc1)C2c1cccc(Br)c1.
What is the InChIKey of [3-(3-bromophenyl)-4-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone?
The InChIKey is IDUBUEXIAMWARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrO2/c1-2-21-12-11-17(24-21)18(20(23)14-7-4-3-5-8-14)19(21)15-9-6-10-16(22)13-15/h3-13,17-19H,2H2,1H3.
What are the key properties of [3-(3-bromophenyl)-4-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone?
[3-(3-bromophenyl)-4-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone 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-(3-bromophenyl)-4-ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone is sourced from PubChem (CID 73356556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).