diethyl 2-(naphthalen-1-ylmethyl)-2-[2-(oxan-4-yl)-2-oxoethyl]propanedioate

C25H30O6 — CID 54517945

IUPACdiethyl 2-(naphthalen-1-ylmethyl)-2-[2-(oxan-4-yl)-2-oxoethyl]propanedioate
SMILESCCOC(=O)C(CC(=O)C1CCOCC1)(Cc1cccc2ccccc12)C(=O)OCC
InChIInChI=1S/C25H30O6/c1-3-30-23(27)25(24(28)31-4-2,17-22(26)19-12-14-29-15-13-19)16-20-10-7-9-18-8-5-6-11-21(18)20/h5-11,19H,3-4,12-17H2,1-2H3
InChIKeyYNSDRZKIHXZLCY-UHFFFAOYSA-N
MW426.51 g/mol
LogP3.88
Rot. Bonds9

About diethyl 2-(naphthalen-1-ylmethyl)-2-[2-(oxan-4-yl)-2-oxoethyl]propanedioate

diethyl 2-(naphthalen-1-ylmethyl)-2-[2-(oxan-4-yl)-2-oxoethyl]propanedioate (PubChem CID 54517945) has the molecular formula C25H30O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is diethyl 2-(naphthalen-1-ylmethyl)-2-[2-(oxan-4-yl)-2-oxoethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-(naphthalen-1-ylmethyl)-2-[2-(oxan-4-yl)-2-oxoethyl]propanedioate
PubChem CID54517945
Molecular FormulaC25H30O6
Molecular Weight426.51 g/mol
Exact Mass426.20
IUPAC Namediethyl 2-(naphthalen-1-ylmethyl)-2-[2-(oxan-4-yl)-2-oxoethyl]propanedioate
SMILESCCOC(=O)C(CC(=O)C1CCOCC1)(Cc1cccc2ccccc12)C(=O)OCC
InChIInChI=1S/C25H30O6/c1-3-30-23(27)25(24(28)31-4-2,17-22(26)19-12-14-29-15-13-19)16-20-10-7-9-18-8-5-6-11-21(18)20/h5-11,19H,3-4,12-17H2,1-2H3
InChIKeyYNSDRZKIHXZLCY-UHFFFAOYSA-N
XLogP3.88
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(cyanomethyl)-2-(naphthalen-1-ylmethyl)propanedioate
CID 54438257
ethyl (2S)-2-amino-2-methyl-3-naphthalen-1-ylpropanoate
CID 11173902
triethyl 2-[8-[3-ethoxy-2,2-bis(ethoxycarbonyl)-3-oxopropyl]naphthalen-1-yl]ethane-1,1,1-tricarboxylate
CID 139792037
diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)pentyl]phenyl]methyl]-2-propylpropanedioate
CID 95932035
2-amino-N-(naphthalen-1-ylmethyl)-2-(oxan-4-yl)acetamide;hydrochloride
CID 120786171
2-acetamido-3-ethoxy-2-(naphthalen-1-ylmethyl)-3-oxopropanoic acid
CID 15081102
1-(4-ethylcyclohexyl)-2-naphthalen-1-ylethanone
CID 65393715
ethyl 2-amino-2-naphthalen-1-ylpropanoate
CID 60796061
ethyl 3,3,3-trifluoro-2-hydroxy-2-naphthalen-1-ylpropanoate
CID 12060174
ethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate
CID 170452725
2,2-dimethyl-3-naphthalen-1-ylpropanamide
CID 90911277
diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)tetradecyl]phenyl]methyl]-2-dodecylpropanedioate
CID 140913623

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(naphthalen-1-ylmethyl)-2-[2-(oxan-4-yl)-2-oxoethyl]propanedioate?
The IUPAC name of diethyl 2-(naphthalen-1-ylmethyl)-2-[2-(oxan-4-yl)-2-oxoethyl]propanedioate (CID 54517945) is diethyl 2-(naphthalen-1-ylmethyl)-2-[2-(oxan-4-yl)-2-oxoethyl]propanedioate.
What is the SMILES notation for diethyl 2-(naphthalen-1-ylmethyl)-2-[2-(oxan-4-yl)-2-oxoethyl]propanedioate?
The canonical SMILES for diethyl 2-(naphthalen-1-ylmethyl)-2-[2-(oxan-4-yl)-2-oxoethyl]propanedioate is CCOC(=O)C(CC(=O)C1CCOCC1)(Cc1cccc2ccccc12)C(=O)OCC.
What is the InChIKey of diethyl 2-(naphthalen-1-ylmethyl)-2-[2-(oxan-4-yl)-2-oxoethyl]propanedioate?
The InChIKey is YNSDRZKIHXZLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O6/c1-3-30-23(27)25(24(28)31-4-2,17-22(26)19-12-14-29-15-13-19)16-20-10-7-9-18-8-5-6-11-21(18)20/h5-11,19H,3-4,12-17H2,1-2H3.
What are the key properties of diethyl 2-(naphthalen-1-ylmethyl)-2-[2-(oxan-4-yl)-2-oxoethyl]propanedioate?
diethyl 2-(naphthalen-1-ylmethyl)-2-[2-(oxan-4-yl)-2-oxoethyl]propanedioate has a molecular weight of 426.51 g/mol, XLogP of 3.88, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(naphthalen-1-ylmethyl)-2-[2-(oxan-4-yl)-2-oxoethyl]propanedioate is sourced from PubChem (CID 54517945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).