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

C21H17Cl2N3O7 — CID 97047056

IUPACdimethyl 5-[(3S)-3-[2-(2,4-dichlorobenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(N2C(=O)C[C@H](NNC(=O)c3ccc(Cl)cc3Cl)C2=O)c1
InChIInChI=1S/C21H17Cl2N3O7/c1-32-20(30)10-5-11(21(31)33-2)7-13(6-10)26-17(27)9-16(19(26)29)24-25-18(28)14-4-3-12(22)8-15(14)23/h3-8,16,24H,9H2,1-2H3,(H,25,28)/t16-/m0/s1
InChIKeyNIHMQJGLYPXZLO-INIZCTEOSA-N
MW494.29 g/mol
LogP2.13
Rot. Bonds6

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

dimethyl 5-[(3S)-3-[2-(2,4-dichlorobenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate (PubChem CID 97047056) has the molecular formula C21H17Cl2N3O7 and a molecular weight of 494.29 g/mol. Its IUPAC name is dimethyl 5-[(3S)-3-[2-(2,4-dichlorobenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(3S)-3-[2-(2,4-dichlorobenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate
PubChem CID97047056
Molecular FormulaC21H17Cl2N3O7
Molecular Weight494.29 g/mol
Exact Mass493.04
IUPAC Namedimethyl 5-[(3S)-3-[2-(2,4-dichlorobenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(N2C(=O)C[C@H](NNC(=O)c3ccc(Cl)cc3Cl)C2=O)c1
InChIInChI=1S/C21H17Cl2N3O7/c1-32-20(30)10-5-11(21(31)33-2)7-13(6-10)26-17(27)9-16(19(26)29)24-25-18(28)14-4-3-12(22)8-15(14)23/h3-8,16,24H,9H2,1-2H3,(H,25,28)/t16-/m0/s1
InChIKeyNIHMQJGLYPXZLO-INIZCTEOSA-N
XLogP2.13
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.29
LogP ≤ 52.13
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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Related Compounds

dimethyl 5-[(3R)-3-[2-(2-bromobenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate
CID 1265716
N'-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 2119938
N'-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzohydrazide
CID 4972953
3-chloro-N'-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]benzohydrazide
CID 3780901
5-[3-(4-chloro-2-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid
CID 43860997
methyl 4-[3-[(4-chlorophenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2937003
2-hydroxy-N'-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 1213098
N'-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-nitrobenzohydrazide
CID 5443187
2-methoxy-N'-[(3R)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 7299451
3-[(2,4-dichlorophenyl)methylamino]-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 2929401
N'-[(3S)-1-(3,4-difluorophenyl)-2,5-dioxopyrrolidin-3-yl]pyridine-4-carbohydrazide
CID 92693941
3,4-dimethoxy-N'-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 7641357

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(3S)-3-[2-(2,4-dichlorobenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(3S)-3-[2-(2,4-dichlorobenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate (CID 97047056) is dimethyl 5-[(3S)-3-[2-(2,4-dichlorobenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(3S)-3-[2-(2,4-dichlorobenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(3S)-3-[2-(2,4-dichlorobenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C[C@H](NNC(=O)c3ccc(Cl)cc3Cl)C2=O)c1.
What is the InChIKey of dimethyl 5-[(3S)-3-[2-(2,4-dichlorobenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate?
The InChIKey is NIHMQJGLYPXZLO-INIZCTEOSA-N. The full InChI is InChI=1S/C21H17Cl2N3O7/c1-32-20(30)10-5-11(21(31)33-2)7-13(6-10)26-17(27)9-16(19(26)29)24-25-18(28)14-4-3-12(22)8-15(14)23/h3-8,16,24H,9H2,1-2H3,(H,25,28)/t16-/m0/s1.
What are the key properties of dimethyl 5-[(3S)-3-[2-(2,4-dichlorobenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate?
dimethyl 5-[(3S)-3-[2-(2,4-dichlorobenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate has a molecular weight of 494.29 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(3S)-3-[2-(2,4-dichlorobenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 97047056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).