N'-[1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-ethylphenoxy)acetohydrazide

C21H22ClN3O5 — CID 3938497

IUPACN'-[1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-ethylphenoxy)acetohydrazide
SMILESCCc1ccc(OCC(=O)NNC2CC(=O)N(c3ccc(OC)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C21H22ClN3O5/c1-3-13-4-7-15(8-5-13)30-12-19(26)24-23-17-11-20(27)25(21(17)28)14-6-9-18(29-2)16(22)10-14/h4-10,17,23H,3,11-12H2,1-2H3,(H,24,26)
InChIKeyHMKJNPNNMGPLQX-UHFFFAOYSA-N
MW431.88 g/mol
LogP2.24
Rot. Bonds8

About N'-[1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-ethylphenoxy)acetohydrazide

N'-[1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-ethylphenoxy)acetohydrazide (PubChem CID 3938497) has the molecular formula C21H22ClN3O5 and a molecular weight of 431.88 g/mol. Its IUPAC name is N'-[1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-ethylphenoxy)acetohydrazide.

Molecular Properties

Compound NameN'-[1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-ethylphenoxy)acetohydrazide
PubChem CID3938497
Molecular FormulaC21H22ClN3O5
Molecular Weight431.88 g/mol
Exact Mass431.12
IUPAC NameN'-[1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-ethylphenoxy)acetohydrazide
SMILESCCc1ccc(OCC(=O)NNC2CC(=O)N(c3ccc(OC)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C21H22ClN3O5/c1-3-13-4-7-15(8-5-13)30-12-19(26)24-23-17-11-20(27)25(21(17)28)14-6-9-18(29-2)16(22)10-14/h4-10,17,23H,3,11-12H2,1-2H3,(H,24,26)
InChIKeyHMKJNPNNMGPLQX-UHFFFAOYSA-N
XLogP2.24
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N'-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenoxyacetohydrazide
CID 3940606
2-(4-chlorophenoxy)-N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]acetohydrazide
CID 4898317
N'-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-(3-methoxyphenoxy)acetohydrazide
CID 1120071
N'-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-methoxyphenyl)acetohydrazide
CID 4077280
3,4-dimethoxy-N'-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 4896092
3,4-dimethoxy-N'-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 7641357
(3S)-1-(3-chloro-4-methoxyphenyl)-3-(4-methylanilino)pyrrolidine-2,5-dione
CID 7509360
3-bromo-N'-[(3R)-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-4-ethoxy-5-methoxybenzohydrazide
CID 2119964
N'-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-(3-methylphenoxy)acetohydrazide
CID 1120118
N'-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-hydroxybutanehydrazide
CID 7025893
3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 2877150
tert-butyl N-[[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate
CID 92542330

Frequently Asked Questions

What is the IUPAC name of N'-[1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-ethylphenoxy)acetohydrazide?
The IUPAC name of N'-[1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-ethylphenoxy)acetohydrazide (CID 3938497) is N'-[1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-ethylphenoxy)acetohydrazide.
What is the SMILES notation for N'-[1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-ethylphenoxy)acetohydrazide?
The canonical SMILES for N'-[1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-ethylphenoxy)acetohydrazide is CCc1ccc(OCC(=O)NNC2CC(=O)N(c3ccc(OC)c(Cl)c3)C2=O)cc1.
What is the InChIKey of N'-[1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-ethylphenoxy)acetohydrazide?
The InChIKey is HMKJNPNNMGPLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5/c1-3-13-4-7-15(8-5-13)30-12-19(26)24-23-17-11-20(27)25(21(17)28)14-6-9-18(29-2)16(22)10-14/h4-10,17,23H,3,11-12H2,1-2H3,(H,24,26).
What are the key properties of N'-[1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-ethylphenoxy)acetohydrazide?
N'-[1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-ethylphenoxy)acetohydrazide has a molecular weight of 431.88 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-ethylphenoxy)acetohydrazide is sourced from PubChem (CID 3938497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).