dimethyl 4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C23H24N2O7 — CID 12043858

IUPACdimethyl 4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOc1c(Nc2cccc(C3C(C(=O)OC)=C(C)NC(C)=C3C(=O)OC)c2)c(=O)c1=O
InChIInChI=1S/C23H24N2O7/c1-6-32-21-18(19(26)20(21)27)25-14-9-7-8-13(10-14)17-15(22(28)30-4)11(2)24-12(3)16(17)23(29)31-5/h7-10,17,24-25H,6H2,1-5H3
InChIKeyZUGUTJZJXYFNJF-UHFFFAOYSA-N
MW440.45 g/mol
LogP2.01
Rot. Bonds7

About dimethyl 4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 12043858) has the molecular formula C23H24N2O7 and a molecular weight of 440.45 g/mol. Its IUPAC name is dimethyl 4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID12043858
Molecular FormulaC23H24N2O7
Molecular Weight440.45 g/mol
Exact Mass440.16
IUPAC Namedimethyl 4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOc1c(Nc2cccc(C3C(C(=O)OC)=C(C)NC(C)=C3C(=O)OC)c2)c(=O)c1=O
InChIInChI=1S/C23H24N2O7/c1-6-32-21-18(19(26)20(21)27)25-14-9-7-8-13(10-14)17-15(22(28)30-4)11(2)24-12(3)16(17)23(29)31-5/h7-10,17,24-25H,6H2,1-5H3
InChIKeyZUGUTJZJXYFNJF-UHFFFAOYSA-N
XLogP2.01
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 12043858) is dimethyl 4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOc1c(Nc2cccc(C3C(C(=O)OC)=C(C)NC(C)=C3C(=O)OC)c2)c(=O)c1=O.
What is the InChIKey of dimethyl 4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is ZUGUTJZJXYFNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O7/c1-6-32-21-18(19(26)20(21)27)25-14-9-7-8-13(10-14)17-15(22(28)30-4)11(2)24-12(3)16(17)23(29)31-5/h7-10,17,24-25H,6H2,1-5H3.
What are the key properties of dimethyl 4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 440.45 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 12043858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).