diethyl 2,2-bis(naphthalen-2-ylmethyl)propanedioate

C29H28O4 — CID 135347063

IUPACdiethyl 2,2-bis(naphthalen-2-ylmethyl)propanedioate
SMILESCCOC(=O)C(Cc1ccc2ccccc2c1)(Cc1ccc2ccccc2c1)C(=O)OCC
InChIInChI=1S/C29H28O4/c1-3-32-27(30)29(28(31)33-4-2,19-21-13-15-23-9-5-7-11-25(23)17-21)20-22-14-16-24-10-6-8-12-26(24)18-22/h5-18H,3-4,19-20H2,1-2H3
InChIKeyMGTKUXKOXKBHIE-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.89
Rot. Bonds8

About diethyl 2,2-bis(naphthalen-2-ylmethyl)propanedioate

diethyl 2,2-bis(naphthalen-2-ylmethyl)propanedioate (PubChem CID 135347063) has the molecular formula C29H28O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is diethyl 2,2-bis(naphthalen-2-ylmethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2,2-bis(naphthalen-2-ylmethyl)propanedioate
PubChem CID135347063
Molecular FormulaC29H28O4
Molecular Weight440.54 g/mol
Exact Mass440.20
IUPAC Namediethyl 2,2-bis(naphthalen-2-ylmethyl)propanedioate
SMILESCCOC(=O)C(Cc1ccc2ccccc2c1)(Cc1ccc2ccccc2c1)C(=O)OCC
InChIInChI=1S/C29H28O4/c1-3-32-27(30)29(28(31)33-4-2,19-21-13-15-23-9-5-7-11-25(23)17-21)20-22-14-16-24-10-6-8-12-26(24)18-22/h5-18H,3-4,19-20H2,1-2H3
InChIKeyMGTKUXKOXKBHIE-UHFFFAOYSA-N
XLogP5.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-chloro-2-(naphthalen-2-ylmethyl)-3-oxobutanoate
CID 177414354
1-O-ethyl 3-O-naphthalen-2-yl 2,2-diethylpropanedioate
CID 91708061
1-O-ethyl 3-O-(naphthalen-2-ylmethyl) 2-ethylpropanedioate
CID 174363846
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
ethyl 2-[(4-methoxyanilino)methyl]-3-naphthalen-2-yl-2-nitropropanoate
CID 102201147
ethyl 2,2-difluoro-2-naphthalen-2-ylacetate
CID 12585543
2-benzyl-2-ethoxycarbonylpentanoic acid
CID 103973697
diethyl 2-ethyl-2-[(3-methylphenyl)methyl]propanedioate
CID 103972968
ethyl (2S)-2-formyl-3-naphthalen-2-ylpropanoate
CID 125487016
3-[(3,4-dimethylphenyl)methyl]-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid
CID 68578993
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

Frequently Asked Questions

What is the IUPAC name of diethyl 2,2-bis(naphthalen-2-ylmethyl)propanedioate?
The IUPAC name of diethyl 2,2-bis(naphthalen-2-ylmethyl)propanedioate (CID 135347063) is diethyl 2,2-bis(naphthalen-2-ylmethyl)propanedioate.
What is the SMILES notation for diethyl 2,2-bis(naphthalen-2-ylmethyl)propanedioate?
The canonical SMILES for diethyl 2,2-bis(naphthalen-2-ylmethyl)propanedioate is CCOC(=O)C(Cc1ccc2ccccc2c1)(Cc1ccc2ccccc2c1)C(=O)OCC.
What is the InChIKey of diethyl 2,2-bis(naphthalen-2-ylmethyl)propanedioate?
The InChIKey is MGTKUXKOXKBHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O4/c1-3-32-27(30)29(28(31)33-4-2,19-21-13-15-23-9-5-7-11-25(23)17-21)20-22-14-16-24-10-6-8-12-26(24)18-22/h5-18H,3-4,19-20H2,1-2H3.
What are the key properties of diethyl 2,2-bis(naphthalen-2-ylmethyl)propanedioate?
diethyl 2,2-bis(naphthalen-2-ylmethyl)propanedioate has a molecular weight of 440.54 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,2-bis(naphthalen-2-ylmethyl)propanedioate is sourced from PubChem (CID 135347063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).