methyl (1R)-1-bromo-2-oxo-6-phenylnaphthalene-1-carboxylate

C18H13BrO3 — CID 138979733

IUPACmethyl (1R)-1-bromo-2-oxo-6-phenylnaphthalene-1-carboxylate
SMILESCOC(=O)[C@]1(Br)C(=O)C=Cc2cc(-c3ccccc3)ccc21
InChIInChI=1S/C18H13BrO3/c1-22-17(21)18(19)15-9-7-13(12-5-3-2-4-6-12)11-14(15)8-10-16(18)20/h2-11H,1H3/t18-/m1/s1
InChIKeyRXAWWJLZOPKEJF-GOSISDBHSA-N
MW357.20 g/mol
LogP3.71
Rot. Bonds2

About methyl (1R)-1-bromo-2-oxo-6-phenylnaphthalene-1-carboxylate

methyl (1R)-1-bromo-2-oxo-6-phenylnaphthalene-1-carboxylate (PubChem CID 138979733) has the molecular formula C18H13BrO3 and a molecular weight of 357.20 g/mol. Its IUPAC name is methyl (1R)-1-bromo-2-oxo-6-phenylnaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-1-bromo-2-oxo-6-phenylnaphthalene-1-carboxylate
PubChem CID138979733
Molecular FormulaC18H13BrO3
Molecular Weight357.20 g/mol
Exact Mass356.00
IUPAC Namemethyl (1R)-1-bromo-2-oxo-6-phenylnaphthalene-1-carboxylate
SMILESCOC(=O)[C@]1(Br)C(=O)C=Cc2cc(-c3ccccc3)ccc21
InChIInChI=1S/C18H13BrO3/c1-22-17(21)18(19)15-9-7-13(12-5-3-2-4-6-12)11-14(15)8-10-16(18)20/h2-11H,1H3/t18-/m1/s1
InChIKeyRXAWWJLZOPKEJF-GOSISDBHSA-N
XLogP3.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (1R)-1-bromo-2-oxo-6-phenylnaphthalene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-1-bromo-2-oxo-6-phenylnaphthalene-1-carboxylate?
The IUPAC name of methyl (1R)-1-bromo-2-oxo-6-phenylnaphthalene-1-carboxylate (CID 138979733) is methyl (1R)-1-bromo-2-oxo-6-phenylnaphthalene-1-carboxylate.
What is the SMILES notation for methyl (1R)-1-bromo-2-oxo-6-phenylnaphthalene-1-carboxylate?
The canonical SMILES for methyl (1R)-1-bromo-2-oxo-6-phenylnaphthalene-1-carboxylate is COC(=O)[C@]1(Br)C(=O)C=Cc2cc(-c3ccccc3)ccc21.
What is the InChIKey of methyl (1R)-1-bromo-2-oxo-6-phenylnaphthalene-1-carboxylate?
The InChIKey is RXAWWJLZOPKEJF-GOSISDBHSA-N. The full InChI is InChI=1S/C18H13BrO3/c1-22-17(21)18(19)15-9-7-13(12-5-3-2-4-6-12)11-14(15)8-10-16(18)20/h2-11H,1H3/t18-/m1/s1.
What are the key properties of methyl (1R)-1-bromo-2-oxo-6-phenylnaphthalene-1-carboxylate?
methyl (1R)-1-bromo-2-oxo-6-phenylnaphthalene-1-carboxylate has a molecular weight of 357.20 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-1-bromo-2-oxo-6-phenylnaphthalene-1-carboxylate is sourced from PubChem (CID 138979733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).