2-bromo-1-[4-[5-(2-bromoacetyl)naphthalen-1-yl]phenyl]ethanone;hydrobromide

C20H15Br3O2 — CID 172804870

IUPAC2-bromo-1-[4-[5-(2-bromoacetyl)naphthalen-1-yl]phenyl]ethanone;hydrobromide
SMILESBr.O=C(CBr)c1ccc(-c2cccc3c(C(=O)CBr)cccc23)cc1
InChIInChI=1S/C20H14Br2O2.BrH/c21-11-19(23)14-9-7-13(8-10-14)15-3-1-5-17-16(15)4-2-6-18(17)20(24)12-22;/h1-10H,11-12H2;1H
InChIKeyRBEDYZQKXLHDTP-UHFFFAOYSA-N
MW527.05 g/mol
LogP6.24
Rot. Bonds5

About 2-bromo-1-[4-[5-(2-bromoacetyl)naphthalen-1-yl]phenyl]ethanone;hydrobromide

2-bromo-1-[4-[5-(2-bromoacetyl)naphthalen-1-yl]phenyl]ethanone;hydrobromide (PubChem CID 172804870) has the molecular formula C20H15Br3O2 and a molecular weight of 527.05 g/mol. Its IUPAC name is 2-bromo-1-[4-[5-(2-bromoacetyl)naphthalen-1-yl]phenyl]ethanone;hydrobromide.

Molecular Properties

Compound Name2-bromo-1-[4-[5-(2-bromoacetyl)naphthalen-1-yl]phenyl]ethanone;hydrobromide
PubChem CID172804870
Molecular FormulaC20H15Br3O2
Molecular Weight527.05 g/mol
Exact Mass523.86
IUPAC Name2-bromo-1-[4-[5-(2-bromoacetyl)naphthalen-1-yl]phenyl]ethanone;hydrobromide
SMILESBr.O=C(CBr)c1ccc(-c2cccc3c(C(=O)CBr)cccc23)cc1
InChIInChI=1S/C20H14Br2O2.BrH/c21-11-19(23)14-9-7-13(8-10-14)15-3-1-5-17-16(15)4-2-6-18(17)20(24)12-22;/h1-10H,11-12H2;1H
InChIKeyRBEDYZQKXLHDTP-UHFFFAOYSA-N
XLogP6.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.05
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[4-[5-(2-bromoethenyl)naphthalen-1-yl]phenyl]ethanone
CID 150983209
2-bromo-1-[4-[4-(2-bromoacetyl)-5,6,7,8-tetrahydronaphthalen-1-yl]phenyl]ethanone
CID 58315873
1-[4-[4-(2-bromoacetyl)phenyl]phenyl]propan-1-one
CID 123680970
4-naphthalen-1-ylbenzoic acid
CID 2760151
4-(2-bromoacetyl)benzoic acid
CID 2756836
2-bromo-1-phenylethanone;hydrochloride
CID 172844250
2-bromo-1-(2-bromo-3-hydroxyphenyl)ethanone
CID 130883630
2-bromo-1-[2-(3-methylphenyl)phenyl]ethanone
CID 87884829
1-[4-(2-bromophenyl)phenyl]propan-1-one
CID 115503571
2-bromo-1-(4-chloro-8-phenylquinolin-3-yl)ethanone
CID 125472511
sodium 2-bromo-1-(4-hydroxyphenyl)ethanone
CID 22027058
2-bromo-1-(2-bromophenyl)ethanone
CID 2737522

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-[5-(2-bromoacetyl)naphthalen-1-yl]phenyl]ethanone;hydrobromide?
The IUPAC name of 2-bromo-1-[4-[5-(2-bromoacetyl)naphthalen-1-yl]phenyl]ethanone;hydrobromide (CID 172804870) is 2-bromo-1-[4-[5-(2-bromoacetyl)naphthalen-1-yl]phenyl]ethanone;hydrobromide.
What is the SMILES notation for 2-bromo-1-[4-[5-(2-bromoacetyl)naphthalen-1-yl]phenyl]ethanone;hydrobromide?
The canonical SMILES for 2-bromo-1-[4-[5-(2-bromoacetyl)naphthalen-1-yl]phenyl]ethanone;hydrobromide is Br.O=C(CBr)c1ccc(-c2cccc3c(C(=O)CBr)cccc23)cc1.
What is the InChIKey of 2-bromo-1-[4-[5-(2-bromoacetyl)naphthalen-1-yl]phenyl]ethanone;hydrobromide?
The InChIKey is RBEDYZQKXLHDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Br2O2.BrH/c21-11-19(23)14-9-7-13(8-10-14)15-3-1-5-17-16(15)4-2-6-18(17)20(24)12-22;/h1-10H,11-12H2;1H.
What are the key properties of 2-bromo-1-[4-[5-(2-bromoacetyl)naphthalen-1-yl]phenyl]ethanone;hydrobromide?
2-bromo-1-[4-[5-(2-bromoacetyl)naphthalen-1-yl]phenyl]ethanone;hydrobromide has a molecular weight of 527.05 g/mol, XLogP of 6.24, 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-[5-(2-bromoacetyl)naphthalen-1-yl]phenyl]ethanone;hydrobromide is sourced from PubChem (CID 172804870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).