diethyl 2,3-dinaphthalen-2-ylbutanedioate

C28H26O4 — CID 611707

IUPACdiethyl 2,3-dinaphthalen-2-ylbutanedioate
SMILESCCOC(=O)C(c1ccc2ccccc2c1)C(C(=O)OCC)c1ccc2ccccc2c1
InChIInChI=1S/C28H26O4/c1-3-31-27(29)25(23-15-13-19-9-5-7-11-21(19)17-23)26(28(30)32-4-2)24-16-14-20-10-6-8-12-22(20)18-24/h5-18,25-26H,3-4H2,1-2H3
InChIKeyHSMVDGDDYGBIPK-UHFFFAOYSA-N
MW426.51 g/mol
LogP5.99
Rot. Bonds7

About diethyl 2,3-dinaphthalen-2-ylbutanedioate

diethyl 2,3-dinaphthalen-2-ylbutanedioate (PubChem CID 611707) has the molecular formula C28H26O4 and a molecular weight of 426.51 g/mol. Its IUPAC name is diethyl 2,3-dinaphthalen-2-ylbutanedioate.

Molecular Properties

Compound Namediethyl 2,3-dinaphthalen-2-ylbutanedioate
PubChem CID611707
Molecular FormulaC28H26O4
Molecular Weight426.51 g/mol
Exact Mass426.18
IUPAC Namediethyl 2,3-dinaphthalen-2-ylbutanedioate
SMILESCCOC(=O)C(c1ccc2ccccc2c1)C(C(=O)OCC)c1ccc2ccccc2c1
InChIInChI=1S/C28H26O4/c1-3-31-27(29)25(23-15-13-19-9-5-7-11-21(19)17-23)26(28(30)32-4-2)24-16-14-20-10-6-8-12-22(20)18-24/h5-18,25-26H,3-4H2,1-2H3
InChIKeyHSMVDGDDYGBIPK-UHFFFAOYSA-N
XLogP5.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.51
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-3-amino-2-fluoro-3-naphthalen-2-ylpropanoate
CID 171240068
ethyl (3S)-3-hydroxy-3-naphthalen-2-ylpropanoate
CID 13023961
ethyl [naphthalen-2-yl(phenyl)methyl] carbonate
CID 67900296
diethyl 2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]propanedioate
CID 101443052
ethyl (2R)-2-naphthalen-2-yloxypropanoate
CID 842728
ethyl (E,5S)-5-hydroxy-2-methyl-5-naphthalen-2-ylpent-2-enoate
CID 12024300
ethyl N-[(1R)-2-hydroxy-1-naphthalen-2-ylethyl]carbamate
CID 15364975
ethyl 2-(1-naphthalen-2-ylethylamino)acetate
CID 60680493
[(1R)-1-naphthalen-2-ylpropyl] acetate
CID 58079221
ethyl (3R)-3-amino-2,2-difluoro-3-naphthalen-2-ylpropanoate;hydrochloride
CID 171240057
ethyl 2-hydroxy-2-naphthalen-2-ylsulfanylacetate
CID 71387535
ethyl 5-amino-4-methyl-5-naphthalen-2-ylpent-2-enoate
CID 57289580

Frequently Asked Questions

What is the IUPAC name of diethyl 2,3-dinaphthalen-2-ylbutanedioate?
The IUPAC name of diethyl 2,3-dinaphthalen-2-ylbutanedioate (CID 611707) is diethyl 2,3-dinaphthalen-2-ylbutanedioate.
What is the SMILES notation for diethyl 2,3-dinaphthalen-2-ylbutanedioate?
The canonical SMILES for diethyl 2,3-dinaphthalen-2-ylbutanedioate is CCOC(=O)C(c1ccc2ccccc2c1)C(C(=O)OCC)c1ccc2ccccc2c1.
What is the InChIKey of diethyl 2,3-dinaphthalen-2-ylbutanedioate?
The InChIKey is HSMVDGDDYGBIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O4/c1-3-31-27(29)25(23-15-13-19-9-5-7-11-21(19)17-23)26(28(30)32-4-2)24-16-14-20-10-6-8-12-22(20)18-24/h5-18,25-26H,3-4H2,1-2H3.
What are the key properties of diethyl 2,3-dinaphthalen-2-ylbutanedioate?
diethyl 2,3-dinaphthalen-2-ylbutanedioate has a molecular weight of 426.51 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,3-dinaphthalen-2-ylbutanedioate is sourced from PubChem (CID 611707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).