[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] naphthalene-2-carboxylate

C22H20O3 — CID 7698131

IUPAC[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] naphthalene-2-carboxylate
SMILESCCc1ccc(C(=O)[C@H](C)OC(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C22H20O3/c1-3-16-8-10-18(11-9-16)21(23)15(2)25-22(24)20-13-12-17-6-4-5-7-19(17)14-20/h4-15H,3H2,1-2H3/t15-/m0/s1
InChIKeyPDENUIANZKKJST-HNNXBMFYSA-N
MW332.40 g/mol
LogP4.83
Rot. Bonds5

About [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] naphthalene-2-carboxylate

[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] naphthalene-2-carboxylate (PubChem CID 7698131) has the molecular formula C22H20O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] naphthalene-2-carboxylate
PubChem CID7698131
Molecular FormulaC22H20O3
Molecular Weight332.40 g/mol
Exact Mass332.14
IUPAC Name[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] naphthalene-2-carboxylate
SMILESCCc1ccc(C(=O)[C@H](C)OC(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C22H20O3/c1-3-16-8-10-18(11-9-16)21(23)15(2)25-22(24)20-13-12-17-6-4-5-7-19(17)14-20/h4-15H,3H2,1-2H3/t15-/m0/s1
InChIKeyPDENUIANZKKJST-HNNXBMFYSA-N
XLogP4.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 7697782
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786565
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 26202065
4-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239598
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012443
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 18199378
[1-oxo-1-(propylamino)propan-2-yl] naphthalene-2-carboxylate
CID 18090823
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 7196715
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate
CID 7889553
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-phenoxybenzoate
CID 7760769
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 7949828
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 7694452

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] naphthalene-2-carboxylate?
The IUPAC name of [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] naphthalene-2-carboxylate (CID 7698131) is [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] naphthalene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] naphthalene-2-carboxylate?
The canonical SMILES for [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] naphthalene-2-carboxylate is CCc1ccc(C(=O)[C@H](C)OC(=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] naphthalene-2-carboxylate?
The InChIKey is PDENUIANZKKJST-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H20O3/c1-3-16-8-10-18(11-9-16)21(23)15(2)25-22(24)20-13-12-17-6-4-5-7-19(17)14-20/h4-15H,3H2,1-2H3/t15-/m0/s1.
What are the key properties of [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] naphthalene-2-carboxylate?
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] naphthalene-2-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] naphthalene-2-carboxylate is sourced from PubChem (CID 7698131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).