dimethyl 5-[3-[2-(4-methylbenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate

C22H21N3O7 — CID 3706839

IUPACdimethyl 5-[3-[2-(4-methylbenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(N2C(=O)CC(NNC(=O)c3ccc(C)cc3)C2=O)c1
InChIInChI=1S/C22H21N3O7/c1-12-4-6-13(7-5-12)19(27)24-23-17-11-18(26)25(20(17)28)16-9-14(21(29)31-2)8-15(10-16)22(30)32-3/h4-10,17,23H,11H2,1-3H3,(H,24,27)
InChIKeyMRJUFPTYMKONJH-UHFFFAOYSA-N
MW439.42 g/mol
LogP1.13
Rot. Bonds6

About dimethyl 5-[3-[2-(4-methylbenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate

dimethyl 5-[3-[2-(4-methylbenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate (PubChem CID 3706839) has the molecular formula C22H21N3O7 and a molecular weight of 439.42 g/mol. Its IUPAC name is dimethyl 5-[3-[2-(4-methylbenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[3-[2-(4-methylbenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate
PubChem CID3706839
Molecular FormulaC22H21N3O7
Molecular Weight439.42 g/mol
Exact Mass439.14
IUPAC Namedimethyl 5-[3-[2-(4-methylbenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(N2C(=O)CC(NNC(=O)c3ccc(C)cc3)C2=O)c1
InChIInChI=1S/C22H21N3O7/c1-12-4-6-13(7-5-12)19(27)24-23-17-11-18(26)25(20(17)28)16-9-14(21(29)31-2)8-15(10-16)22(30)32-3/h4-10,17,23H,11H2,1-3H3,(H,24,27)
InChIKeyMRJUFPTYMKONJH-UHFFFAOYSA-N
XLogP1.13
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[3-[2-(4-methylbenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[3-[2-(4-methylbenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate (CID 3706839) is dimethyl 5-[3-[2-(4-methylbenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[3-[2-(4-methylbenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[3-[2-(4-methylbenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(N2C(=O)CC(NNC(=O)c3ccc(C)cc3)C2=O)c1.
What is the InChIKey of dimethyl 5-[3-[2-(4-methylbenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate?
The InChIKey is MRJUFPTYMKONJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O7/c1-12-4-6-13(7-5-12)19(27)24-23-17-11-18(26)25(20(17)28)16-9-14(21(29)31-2)8-15(10-16)22(30)32-3/h4-10,17,23H,11H2,1-3H3,(H,24,27).
What are the key properties of dimethyl 5-[3-[2-(4-methylbenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate?
dimethyl 5-[3-[2-(4-methylbenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate has a molecular weight of 439.42 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[3-[2-(4-methylbenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 3706839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).