ethyl (2S)-2-formyl-3-naphthalen-2-ylpropanoate

C16H16O3 — CID 125487016

IUPACethyl (2S)-2-formyl-3-naphthalen-2-ylpropanoate
SMILESCCOC(=O)[C@H](C=O)Cc1ccc2ccccc2c1
InChIInChI=1S/C16H16O3/c1-2-19-16(18)15(11-17)10-12-7-8-13-5-3-4-6-14(13)9-12/h3-9,11,15H,2,10H2,1H3/t15-/m0/s1
InChIKeyKUKHFDZQZTWDIK-HNNXBMFYSA-N
MW256.30 g/mol
LogP2.76
Rot. Bonds5

About ethyl (2S)-2-formyl-3-naphthalen-2-ylpropanoate

ethyl (2S)-2-formyl-3-naphthalen-2-ylpropanoate (PubChem CID 125487016) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is ethyl (2S)-2-formyl-3-naphthalen-2-ylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-formyl-3-naphthalen-2-ylpropanoate
PubChem CID125487016
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Nameethyl (2S)-2-formyl-3-naphthalen-2-ylpropanoate
SMILESCCOC(=O)[C@H](C=O)Cc1ccc2ccccc2c1
InChIInChI=1S/C16H16O3/c1-2-19-16(18)15(11-17)10-12-7-8-13-5-3-4-6-14(13)9-12/h3-9,11,15H,2,10H2,1H3/t15-/m0/s1
InChIKeyKUKHFDZQZTWDIK-HNNXBMFYSA-N
XLogP2.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-formyl-3-naphthalen-2-ylpropanoate with MolForge

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

Launch Full Analysis

Related Compounds

ethane;ethyl 2-benzyl-3-oxopropanoate
CID 91521387
ethyl 2-diethoxyphosphoryl-3-naphthalen-2-ylpropanoate
CID 90197847
1-O-ethyl 3-O-(naphthalen-2-ylmethyl) 2-ethylpropanedioate
CID 174363846
ethyl 2-[[3-(N-ethylanilino)-4-fluorophenyl]methyl]-3-oxopropanoate
CID 174598928
ethyl 2-(1,3-dioxoisoindol-2-yl)-3-naphthalen-2-ylpropanoate
CID 101149454
butyl N-(1-naphthalen-2-yl-3-oxopropan-2-yl)carbamate
CID 151598616
diethyl 2,2-bis(naphthalen-2-ylmethyl)propanedioate
CID 135347063
2-(bromomethyl)naphthalene;diethyl 2-(naphthalen-2-ylmethyl)propanedioate;diethyl propanedioate
CID 157426488
butyl 2-methyl-3-naphthalen-2-ylpropanoate
CID 102047735
diethyl 2,3-dinaphthalen-2-ylbutanedioate
CID 611707
ethyl 3-ethoxy-4,4,4-trifluoro-3-hydroxy-2-(naphthalen-2-ylmethyl)butanoate
CID 54302200
ethyl 2-[[3-(N-ethylanilino)-4-nitrophenyl]methyl]-3-oxopropanoate
CID 174614388

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-formyl-3-naphthalen-2-ylpropanoate?
The IUPAC name of ethyl (2S)-2-formyl-3-naphthalen-2-ylpropanoate (CID 125487016) is ethyl (2S)-2-formyl-3-naphthalen-2-ylpropanoate.
What is the SMILES notation for ethyl (2S)-2-formyl-3-naphthalen-2-ylpropanoate?
The canonical SMILES for ethyl (2S)-2-formyl-3-naphthalen-2-ylpropanoate is CCOC(=O)[C@H](C=O)Cc1ccc2ccccc2c1.
What is the InChIKey of ethyl (2S)-2-formyl-3-naphthalen-2-ylpropanoate?
The InChIKey is KUKHFDZQZTWDIK-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16O3/c1-2-19-16(18)15(11-17)10-12-7-8-13-5-3-4-6-14(13)9-12/h3-9,11,15H,2,10H2,1H3/t15-/m0/s1.
What are the key properties of ethyl (2S)-2-formyl-3-naphthalen-2-ylpropanoate?
ethyl (2S)-2-formyl-3-naphthalen-2-ylpropanoate has a molecular weight of 256.30 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-formyl-3-naphthalen-2-ylpropanoate is sourced from PubChem (CID 125487016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).