2-(4-chlorophenoxy)-N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]acetohydrazide

C20H18ClN3O6 — CID 4898317

IUPAC2-(4-chlorophenoxy)-N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]acetohydrazide
SMILESO=C(COc1ccc(Cl)cc1)NNC1CC(=O)N(c2ccc3c(c2)OCCO3)C1=O
InChIInChI=1S/C20H18ClN3O6/c21-12-1-4-14(5-2-12)30-11-18(25)23-22-15-10-19(26)24(20(15)27)13-3-6-16-17(9-13)29-8-7-28-16/h1-6,9,15,22H,7-8,10-11H2,(H,23,25)
InChIKeyOKPPXKLUXBZLKX-UHFFFAOYSA-N
MW431.83 g/mol
LogP1.44
Rot. Bonds6

About 2-(4-chlorophenoxy)-N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]acetohydrazide

2-(4-chlorophenoxy)-N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]acetohydrazide (PubChem CID 4898317) has the molecular formula C20H18ClN3O6 and a molecular weight of 431.83 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]acetohydrazide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]acetohydrazide
PubChem CID4898317
Molecular FormulaC20H18ClN3O6
Molecular Weight431.83 g/mol
Exact Mass431.09
IUPAC Name2-(4-chlorophenoxy)-N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]acetohydrazide
SMILESO=C(COc1ccc(Cl)cc1)NNC1CC(=O)N(c2ccc3c(c2)OCCO3)C1=O
InChIInChI=1S/C20H18ClN3O6/c21-12-1-4-14(5-2-12)30-11-18(25)23-22-15-10-19(26)24(20(15)27)13-3-6-16-17(9-13)29-8-7-28-16/h1-6,9,15,22H,7-8,10-11H2,(H,23,25)
InChIKeyOKPPXKLUXBZLKX-UHFFFAOYSA-N
XLogP1.44
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.83
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
N'-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzohydrazide
CID 7643515
N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzohydrazide
CID 4973642
N'-[1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-ethylphenoxy)acetohydrazide
CID 3938497
N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-2-methoxybenzohydrazide
CID 3480089
N'-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 66508237
N'-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-(3-methoxyphenoxy)acetohydrazide
CID 1120071
N'-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-hydroxybutanehydrazide
CID 7025893
N'-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-(3-methylphenoxy)acetohydrazide
CID 1120118
N'-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-4-hydroxybutanehydrazide
CID 7025869
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1H-inden-2-ylamino)pyrrolidine-2,5-dione
CID 17078323
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpiperidine-2,6-dione
CID 45032013

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]acetohydrazide?
The IUPAC name of 2-(4-chlorophenoxy)-N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]acetohydrazide (CID 4898317) is 2-(4-chlorophenoxy)-N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]acetohydrazide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]acetohydrazide?
The canonical SMILES for 2-(4-chlorophenoxy)-N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]acetohydrazide is O=C(COc1ccc(Cl)cc1)NNC1CC(=O)N(c2ccc3c(c2)OCCO3)C1=O.
What is the InChIKey of 2-(4-chlorophenoxy)-N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]acetohydrazide?
The InChIKey is OKPPXKLUXBZLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O6/c21-12-1-4-14(5-2-12)30-11-18(25)23-22-15-10-19(26)24(20(15)27)13-3-6-16-17(9-13)29-8-7-28-16/h1-6,9,15,22H,7-8,10-11H2,(H,23,25).
What are the key properties of 2-(4-chlorophenoxy)-N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]acetohydrazide?
2-(4-chlorophenoxy)-N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]acetohydrazide has a molecular weight of 431.83 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]acetohydrazide is sourced from PubChem (CID 4898317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).