ethyl (2S)-2-chloro-2-(naphthalen-2-ylmethyl)-3-oxobutanoate

C17H17ClO3 — CID 177414354

IUPACethyl (2S)-2-chloro-2-(naphthalen-2-ylmethyl)-3-oxobutanoate
SMILESCCOC(=O)[C@](Cl)(Cc1ccc2ccccc2c1)C(C)=O
InChIInChI=1S/C17H17ClO3/c1-3-21-16(20)17(18,12(2)19)11-13-8-9-14-6-4-5-7-15(14)10-13/h4-10H,3,11H2,1-2H3/t17-/m0/s1
InChIKeyNVNOBEOPZFYHJA-KRWDZBQOSA-N
MW304.77 g/mol
LogP3.51
Rot. Bonds5

About ethyl (2S)-2-chloro-2-(naphthalen-2-ylmethyl)-3-oxobutanoate

ethyl (2S)-2-chloro-2-(naphthalen-2-ylmethyl)-3-oxobutanoate (PubChem CID 177414354) has the molecular formula C17H17ClO3 and a molecular weight of 304.77 g/mol. Its IUPAC name is ethyl (2S)-2-chloro-2-(naphthalen-2-ylmethyl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-chloro-2-(naphthalen-2-ylmethyl)-3-oxobutanoate
PubChem CID177414354
Molecular FormulaC17H17ClO3
Molecular Weight304.77 g/mol
Exact Mass304.09
IUPAC Nameethyl (2S)-2-chloro-2-(naphthalen-2-ylmethyl)-3-oxobutanoate
SMILESCCOC(=O)[C@](Cl)(Cc1ccc2ccccc2c1)C(C)=O
InChIInChI=1S/C17H17ClO3/c1-3-21-16(20)17(18,12(2)19)11-13-8-9-14-6-4-5-7-15(14)10-13/h4-10H,3,11H2,1-2H3/t17-/m0/s1
InChIKeyNVNOBEOPZFYHJA-KRWDZBQOSA-N
XLogP3.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.77
LogP ≤ 53.51
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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Related Compounds

diethyl 2,2-bis(naphthalen-2-ylmethyl)propanedioate
CID 135347063
diethyl 2,3-dinaphthalen-2-ylbutanedioate
CID 611707
1-O-ethyl 3-O-(naphthalen-2-ylmethyl) 2-ethylpropanedioate
CID 174363846
ethyl 2,2-difluoro-2-naphthalen-2-ylacetate
CID 12585543
ethyl (2S)-2-formyl-3-naphthalen-2-ylpropanoate
CID 125487016
diethyl 2-acetamido-2-[(6-methylnaphthalen-2-yl)methyl]propanedioate
CID 10339197
methyl (2R)-2-amino-3-methyl-2-(naphthalen-2-ylmethyl)butanoate
CID 134918284
benzyl (2R)-2-amino-2-methyl-3-naphthalen-2-ylpropanoate
CID 164676045
ethyl 2-[(4-methoxyanilino)methyl]-3-naphthalen-2-yl-2-nitropropanoate
CID 102201147
ethoxycarbonyl-ethyl-(naphthalen-2-ylmethyl)sulfanium
CID 152760044
ethyl 2-(1-ethoxy-2-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-2-naphthalen-2-ylpropanoate
CID 70225025
1-O-ethyl 3-O-naphthalen-2-yl 2,2-diethylpropanedioate
CID 91708061

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-chloro-2-(naphthalen-2-ylmethyl)-3-oxobutanoate?
The IUPAC name of ethyl (2S)-2-chloro-2-(naphthalen-2-ylmethyl)-3-oxobutanoate (CID 177414354) is ethyl (2S)-2-chloro-2-(naphthalen-2-ylmethyl)-3-oxobutanoate.
What is the SMILES notation for ethyl (2S)-2-chloro-2-(naphthalen-2-ylmethyl)-3-oxobutanoate?
The canonical SMILES for ethyl (2S)-2-chloro-2-(naphthalen-2-ylmethyl)-3-oxobutanoate is CCOC(=O)[C@](Cl)(Cc1ccc2ccccc2c1)C(C)=O.
What is the InChIKey of ethyl (2S)-2-chloro-2-(naphthalen-2-ylmethyl)-3-oxobutanoate?
The InChIKey is NVNOBEOPZFYHJA-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H17ClO3/c1-3-21-16(20)17(18,12(2)19)11-13-8-9-14-6-4-5-7-15(14)10-13/h4-10H,3,11H2,1-2H3/t17-/m0/s1.
What are the key properties of ethyl (2S)-2-chloro-2-(naphthalen-2-ylmethyl)-3-oxobutanoate?
ethyl (2S)-2-chloro-2-(naphthalen-2-ylmethyl)-3-oxobutanoate has a molecular weight of 304.77 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-chloro-2-(naphthalen-2-ylmethyl)-3-oxobutanoate is sourced from PubChem (CID 177414354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).