methyl (1R)-1-chloro-2-oxo-6-(2-phenylethyl)naphthalene-1-carboxylate

C20H17ClO3 — CID 132568456

IUPACmethyl (1R)-1-chloro-2-oxo-6-(2-phenylethyl)naphthalene-1-carboxylate
SMILESCOC(=O)[C@]1(Cl)C(=O)C=Cc2cc(CCc3ccccc3)ccc21
InChIInChI=1S/C20H17ClO3/c1-24-19(23)20(21)17-11-9-15(13-16(17)10-12-18(20)22)8-7-14-5-3-2-4-6-14/h2-6,9-13H,7-8H2,1H3/t20-/m1/s1
InChIKeyWKKAFOHCFLWAJA-HXUWFJFHSA-N
MW340.81 g/mol
LogP3.67
Rot. Bonds4

About methyl (1R)-1-chloro-2-oxo-6-(2-phenylethyl)naphthalene-1-carboxylate

methyl (1R)-1-chloro-2-oxo-6-(2-phenylethyl)naphthalene-1-carboxylate (PubChem CID 132568456) has the molecular formula C20H17ClO3 and a molecular weight of 340.81 g/mol. Its IUPAC name is methyl (1R)-1-chloro-2-oxo-6-(2-phenylethyl)naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-1-chloro-2-oxo-6-(2-phenylethyl)naphthalene-1-carboxylate
PubChem CID132568456
Molecular FormulaC20H17ClO3
Molecular Weight340.81 g/mol
Exact Mass340.09
IUPAC Namemethyl (1R)-1-chloro-2-oxo-6-(2-phenylethyl)naphthalene-1-carboxylate
SMILESCOC(=O)[C@]1(Cl)C(=O)C=Cc2cc(CCc3ccccc3)ccc21
InChIInChI=1S/C20H17ClO3/c1-24-19(23)20(21)17-11-9-15(13-16(17)10-12-18(20)22)8-7-14-5-3-2-4-6-14/h2-6,9-13H,7-8H2,1H3/t20-/m1/s1
InChIKeyWKKAFOHCFLWAJA-HXUWFJFHSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 53.67
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R)-1-chloro-2-oxo-6-(2-phenylethyl)naphthalene-1-carboxylate?
The IUPAC name of methyl (1R)-1-chloro-2-oxo-6-(2-phenylethyl)naphthalene-1-carboxylate (CID 132568456) is methyl (1R)-1-chloro-2-oxo-6-(2-phenylethyl)naphthalene-1-carboxylate.
What is the SMILES notation for methyl (1R)-1-chloro-2-oxo-6-(2-phenylethyl)naphthalene-1-carboxylate?
The canonical SMILES for methyl (1R)-1-chloro-2-oxo-6-(2-phenylethyl)naphthalene-1-carboxylate is COC(=O)[C@]1(Cl)C(=O)C=Cc2cc(CCc3ccccc3)ccc21.
What is the InChIKey of methyl (1R)-1-chloro-2-oxo-6-(2-phenylethyl)naphthalene-1-carboxylate?
The InChIKey is WKKAFOHCFLWAJA-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H17ClO3/c1-24-19(23)20(21)17-11-9-15(13-16(17)10-12-18(20)22)8-7-14-5-3-2-4-6-14/h2-6,9-13H,7-8H2,1H3/t20-/m1/s1.
What are the key properties of methyl (1R)-1-chloro-2-oxo-6-(2-phenylethyl)naphthalene-1-carboxylate?
methyl (1R)-1-chloro-2-oxo-6-(2-phenylethyl)naphthalene-1-carboxylate has a molecular weight of 340.81 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-1-chloro-2-oxo-6-(2-phenylethyl)naphthalene-1-carboxylate is sourced from PubChem (CID 132568456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).