2-bromo-1-[4-[4-(2-bromoacetyl)-5,6,7,8-tetrahydronaphthalen-1-yl]phenyl]ethanone

C20H18Br2O2 — CID 58315873

IUPAC2-bromo-1-[4-[4-(2-bromoacetyl)-5,6,7,8-tetrahydronaphthalen-1-yl]phenyl]ethanone
SMILESO=C(CBr)c1ccc(-c2ccc(C(=O)CBr)c3c2CCCC3)cc1
InChIInChI=1S/C20H18Br2O2/c21-11-19(23)14-7-5-13(6-8-14)15-9-10-18(20(24)12-22)17-4-2-1-3-16(15)17/h5-10H,1-4,11-12H2
InChIKeyMCNJIIMHEAUAJP-UHFFFAOYSA-N
MW450.17 g/mol
LogP5.39
Rot. Bonds5

About 2-bromo-1-[4-[4-(2-bromoacetyl)-5,6,7,8-tetrahydronaphthalen-1-yl]phenyl]ethanone

2-bromo-1-[4-[4-(2-bromoacetyl)-5,6,7,8-tetrahydronaphthalen-1-yl]phenyl]ethanone (PubChem CID 58315873) has the molecular formula C20H18Br2O2 and a molecular weight of 450.17 g/mol. Its IUPAC name is 2-bromo-1-[4-[4-(2-bromoacetyl)-5,6,7,8-tetrahydronaphthalen-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[4-[4-(2-bromoacetyl)-5,6,7,8-tetrahydronaphthalen-1-yl]phenyl]ethanone
PubChem CID58315873
Molecular FormulaC20H18Br2O2
Molecular Weight450.17 g/mol
Exact Mass447.97
IUPAC Name2-bromo-1-[4-[4-(2-bromoacetyl)-5,6,7,8-tetrahydronaphthalen-1-yl]phenyl]ethanone
SMILESO=C(CBr)c1ccc(-c2ccc(C(=O)CBr)c3c2CCCC3)cc1
InChIInChI=1S/C20H18Br2O2/c21-11-19(23)14-7-5-13(6-8-14)15-9-10-18(20(24)12-22)17-4-2-1-3-16(15)17/h5-10H,1-4,11-12H2
InChIKeyMCNJIIMHEAUAJP-UHFFFAOYSA-N
XLogP5.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.17
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-[4-(2-bromoacetyl)-5,6,7,8-tetrahydronaphthalen-1-yl]phenyl]ethanone?
The IUPAC name of 2-bromo-1-[4-[4-(2-bromoacetyl)-5,6,7,8-tetrahydronaphthalen-1-yl]phenyl]ethanone (CID 58315873) is 2-bromo-1-[4-[4-(2-bromoacetyl)-5,6,7,8-tetrahydronaphthalen-1-yl]phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[4-[4-(2-bromoacetyl)-5,6,7,8-tetrahydronaphthalen-1-yl]phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[4-[4-(2-bromoacetyl)-5,6,7,8-tetrahydronaphthalen-1-yl]phenyl]ethanone is O=C(CBr)c1ccc(-c2ccc(C(=O)CBr)c3c2CCCC3)cc1.
What is the InChIKey of 2-bromo-1-[4-[4-(2-bromoacetyl)-5,6,7,8-tetrahydronaphthalen-1-yl]phenyl]ethanone?
The InChIKey is MCNJIIMHEAUAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Br2O2/c21-11-19(23)14-7-5-13(6-8-14)15-9-10-18(20(24)12-22)17-4-2-1-3-16(15)17/h5-10H,1-4,11-12H2.
What are the key properties of 2-bromo-1-[4-[4-(2-bromoacetyl)-5,6,7,8-tetrahydronaphthalen-1-yl]phenyl]ethanone?
2-bromo-1-[4-[4-(2-bromoacetyl)-5,6,7,8-tetrahydronaphthalen-1-yl]phenyl]ethanone has a molecular weight of 450.17 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-[4-(2-bromoacetyl)-5,6,7,8-tetrahydronaphthalen-1-yl]phenyl]ethanone is sourced from PubChem (CID 58315873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).