[3-(4-Bromophenyl)oxiran-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone

C19H17BrO2 — CID 46886657

IUPAC[3-(4-bromophenyl)oxiran-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
SMILESC1CCC2=C(C1)C=CC(=C2)C(=O)C3C(O3)C4=CC=C(C=C4)Br
InChIInChI=1S/C19H17BrO2/c20-16-9-7-13(8-10-16)18-19(22-18)17(21)15-6-5-12-3-1-2-4-14(12)11-15/h5-11,18-19H,1-4H2
InChIKeyCXBMNMQTHZSDRI-UHFFFAOYSA-N
MW357.20 g/mol
LogP4.90
Rot. Bonds3

About [3-(4-Bromophenyl)oxiran-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone

[3-(4-Bromophenyl)oxiran-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone (PubChem CID 46886657) has the molecular formula C19H17BrO2 and a molecular weight of 357.20 g/mol. Its IUPAC name is [3-(4-bromophenyl)oxiran-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone.

Molecular Properties

Compound Name[3-(4-Bromophenyl)oxiran-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
PubChem CID46886657
Molecular FormulaC19H17BrO2
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name[3-(4-bromophenyl)oxiran-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
SMILESC1CCC2=C(C1)C=CC(=C2)C(=O)C3C(O3)C4=CC=C(C=C4)Br
InChIInChI=1S/C19H17BrO2/c20-16-9-7-13(8-10-16)18-19(22-18)17(21)15-6-5-12-3-1-2-4-14(12)11-15/h5-11,18-19H,1-4H2
InChIKeyCXBMNMQTHZSDRI-UHFFFAOYSA-N
XLogP4.90
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity416

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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US8815951, Epoxide Hydrolase Inhibitor 14
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Tocris-0615
CID 6604737
[3,6-Bis(4-bromophenyl)-5-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-dioxan-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 46192040
[3-(4-Methylphenyl)oxiran-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 46886655
3'-(4-Methylphenyl)-3,4-dihydro-1h-spiro[naphthalene-2,2'-oxiran]-1-one
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[1-(6-Oxocyclohexen-1-yl)-3-phenylpropyl] 4-bromobenzoate
CID 6636229
[(1S)-1-(6-oxocyclohexen-1-yl)-3-phenylpropyl] 4-bromobenzoate
CID 16758563
4,4-dimethyl-3'-phenylspiro[3H-naphthalene-2,2'-oxirane]-1-one
CID 314722
2-Oxo-2-phenylethyl 5-bromo-2,3,4-trimethylbenzoate
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4'-Bromochalcone oxide
CID 147404

Frequently Asked Questions

What is the IUPAC name of [3-(4-Bromophenyl)oxiran-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone?
The IUPAC name of [3-(4-Bromophenyl)oxiran-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone (CID 46886657) is [3-(4-bromophenyl)oxiran-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone.
What is the SMILES notation for [3-(4-Bromophenyl)oxiran-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone?
The canonical SMILES for [3-(4-Bromophenyl)oxiran-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone is C1CCC2=C(C1)C=CC(=C2)C(=O)C3C(O3)C4=CC=C(C=C4)Br.
What is the InChIKey of [3-(4-Bromophenyl)oxiran-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone?
The InChIKey is CXBMNMQTHZSDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrO2/c20-16-9-7-13(8-10-16)18-19(22-18)17(21)15-6-5-12-3-1-2-4-14(12)11-15/h5-11,18-19H,1-4H2.
What are the key properties of [3-(4-Bromophenyl)oxiran-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone?
[3-(4-Bromophenyl)oxiran-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone has a molecular weight of 357.20 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-Bromophenyl)oxiran-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone is sourced from PubChem (CID 46886657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).