diethyl 1-(4-methoxyphenyl)cyclobut-2-ene-1,2-dicarboxylate

C17H20O5 — CID 102483700

IUPACdiethyl 1-(4-methoxyphenyl)cyclobut-2-ene-1,2-dicarboxylate
SMILESCCOC(=O)C1=CCC1(C(=O)OCC)c1ccc(OC)cc1
InChIInChI=1S/C17H20O5/c1-4-21-15(18)14-10-11-17(14,16(19)22-5-2)12-6-8-13(20-3)9-7-12/h6-10H,4-5,11H2,1-3H3
InChIKeyWDZIYNJWAZOKSU-UHFFFAOYSA-N
MW304.34 g/mol
LogP2.39
Rot. Bonds6

About diethyl 1-(4-methoxyphenyl)cyclobut-2-ene-1,2-dicarboxylate

diethyl 1-(4-methoxyphenyl)cyclobut-2-ene-1,2-dicarboxylate (PubChem CID 102483700) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is diethyl 1-(4-methoxyphenyl)cyclobut-2-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(4-methoxyphenyl)cyclobut-2-ene-1,2-dicarboxylate
PubChem CID102483700
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Namediethyl 1-(4-methoxyphenyl)cyclobut-2-ene-1,2-dicarboxylate
SMILESCCOC(=O)C1=CCC1(C(=O)OCC)c1ccc(OC)cc1
InChIInChI=1S/C17H20O5/c1-4-21-15(18)14-10-11-17(14,16(19)22-5-2)12-6-8-13(20-3)9-7-12/h6-10H,4-5,11H2,1-3H3
InChIKeyWDZIYNJWAZOKSU-UHFFFAOYSA-N
XLogP2.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 45071499
ethyl (2S,3R)-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate
CID 11264847
ethyl 2-bromo-4-methoxybenzoate
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ethyl 1-(4-methylphenyl)-2-oxocyclohexane-1-carboxylate
CID 11402717
2,3-diethylbutanedioic acid;ethyl 4-methoxybenzoate
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CID 129033011

Frequently Asked Questions

What is the IUPAC name of diethyl 1-(4-methoxyphenyl)cyclobut-2-ene-1,2-dicarboxylate?
The IUPAC name of diethyl 1-(4-methoxyphenyl)cyclobut-2-ene-1,2-dicarboxylate (CID 102483700) is diethyl 1-(4-methoxyphenyl)cyclobut-2-ene-1,2-dicarboxylate.
What is the SMILES notation for diethyl 1-(4-methoxyphenyl)cyclobut-2-ene-1,2-dicarboxylate?
The canonical SMILES for diethyl 1-(4-methoxyphenyl)cyclobut-2-ene-1,2-dicarboxylate is CCOC(=O)C1=CCC1(C(=O)OCC)c1ccc(OC)cc1.
What is the InChIKey of diethyl 1-(4-methoxyphenyl)cyclobut-2-ene-1,2-dicarboxylate?
The InChIKey is WDZIYNJWAZOKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5/c1-4-21-15(18)14-10-11-17(14,16(19)22-5-2)12-6-8-13(20-3)9-7-12/h6-10H,4-5,11H2,1-3H3.
What are the key properties of diethyl 1-(4-methoxyphenyl)cyclobut-2-ene-1,2-dicarboxylate?
diethyl 1-(4-methoxyphenyl)cyclobut-2-ene-1,2-dicarboxylate has a molecular weight of 304.34 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(4-methoxyphenyl)cyclobut-2-ene-1,2-dicarboxylate is sourced from PubChem (CID 102483700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).