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

C27H23N3O6 — CID 3696838

IUPACN'-benzoyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-2-methylbenzohydrazide
SMILESCc1ccccc1C(=O)N(NC(=O)c1ccccc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1=O
InChIInChI=1S/C27H23N3O6/c1-17-7-5-6-10-20(17)26(33)30(28-25(32)18-8-3-2-4-9-18)21-16-24(31)29(27(21)34)19-11-12-22-23(15-19)36-14-13-35-22/h2-12,15,21H,13-14,16H2,1H3,(H,28,32)
InChIKeyGWYCSHPWAXJPHK-UHFFFAOYSA-N
MW485.50 g/mol
LogP2.89
Rot. Bonds4

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

N'-benzoyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-2-methylbenzohydrazide (PubChem CID 3696838) has the molecular formula C27H23N3O6 and a molecular weight of 485.50 g/mol. Its IUPAC name is N'-benzoyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-2-methylbenzohydrazide.

Molecular Properties

Compound NameN'-benzoyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-2-methylbenzohydrazide
PubChem CID3696838
Molecular FormulaC27H23N3O6
Molecular Weight485.50 g/mol
Exact Mass485.16
IUPAC NameN'-benzoyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-2-methylbenzohydrazide
SMILESCc1ccccc1C(=O)N(NC(=O)c1ccccc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1=O
InChIInChI=1S/C27H23N3O6/c1-17-7-5-6-10-20(17)26(33)30(28-25(32)18-8-3-2-4-9-18)21-16-24(31)29(27(21)34)19-11-12-22-23(15-19)36-14-13-35-22/h2-12,15,21H,13-14,16H2,1H3,(H,28,32)
InChIKeyGWYCSHPWAXJPHK-UHFFFAOYSA-N
XLogP2.89
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 52.89
H-Bond Donors ≤ 51
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'-acetyl-N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzohydrazide
CID 5100494
N'-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]-N'-benzoylpyridine-4-carbohydrazide
CID 3288338
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-N'-(2-phenylacetyl)benzohydrazide
CID 4211772
N'-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]-N'-benzoyl-2-fluorobenzohydrazide
CID 4208372
N'-benzoyl-N'-[1-(3,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 3255352
N'-benzoyl-4-methoxy-N'-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 3894788
N'-benzoyl-2-chloro-N-[1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 3896161
2-fluoro-N'-(4-methoxybenzoyl)-N-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 3975852
N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-2-methoxybenzohydrazide
CID 3480089
N'-benzoyl-N'-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]pyridine-3-carbohydrazide
CID 4242541
N'-acetyl-N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-2-naphthalen-1-yloxyacetohydrazide
CID 3645428
N'-benzoyl-N-[1-(5-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]pyridine-3-carbohydrazide
CID 5115038

Frequently Asked Questions

What is the IUPAC name of N'-benzoyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-2-methylbenzohydrazide?
The IUPAC name of N'-benzoyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-2-methylbenzohydrazide (CID 3696838) is N'-benzoyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-2-methylbenzohydrazide.
What is the SMILES notation for N'-benzoyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-2-methylbenzohydrazide?
The canonical SMILES for N'-benzoyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-2-methylbenzohydrazide is Cc1ccccc1C(=O)N(NC(=O)c1ccccc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1=O.
What is the InChIKey of N'-benzoyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-2-methylbenzohydrazide?
The InChIKey is GWYCSHPWAXJPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O6/c1-17-7-5-6-10-20(17)26(33)30(28-25(32)18-8-3-2-4-9-18)21-16-24(31)29(27(21)34)19-11-12-22-23(15-19)36-14-13-35-22/h2-12,15,21H,13-14,16H2,1H3,(H,28,32).
What are the key properties of N'-benzoyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-2-methylbenzohydrazide?
N'-benzoyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-2-methylbenzohydrazide has a molecular weight of 485.50 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzoyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-2-methylbenzohydrazide is sourced from PubChem (CID 3696838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).