N'-but-2-enoyl-N'-[1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4,5-trimethoxybenzohydrazide

C24H24FN3O7 — CID 3396312

IUPACN'-but-2-enoyl-N'-[1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4,5-trimethoxybenzohydrazide
SMILESCC=CC(=O)N(NC(=O)c1cc(OC)c(OC)c(OC)c1)C1CC(=O)N(c2cccc(F)c2)C1=O
InChIInChI=1S/C24H24FN3O7/c1-5-7-20(29)28(17-13-21(30)27(24(17)32)16-9-6-8-15(25)12-16)26-23(31)14-10-18(33-2)22(35-4)19(11-14)34-3/h5-12,17H,13H2,1-4H3,(H,26,31)
InChIKeyKEVLCHCHNQCUHY-UHFFFAOYSA-N
MW485.47 g/mol
LogP2.23
Rot. Bonds7

About N'-but-2-enoyl-N'-[1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4,5-trimethoxybenzohydrazide

N'-but-2-enoyl-N'-[1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4,5-trimethoxybenzohydrazide (PubChem CID 3396312) has the molecular formula C24H24FN3O7 and a molecular weight of 485.47 g/mol. Its IUPAC name is N'-but-2-enoyl-N'-[1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4,5-trimethoxybenzohydrazide.

Molecular Properties

Compound NameN'-but-2-enoyl-N'-[1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4,5-trimethoxybenzohydrazide
PubChem CID3396312
Molecular FormulaC24H24FN3O7
Molecular Weight485.47 g/mol
Exact Mass485.16
IUPAC NameN'-but-2-enoyl-N'-[1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4,5-trimethoxybenzohydrazide
SMILESCC=CC(=O)N(NC(=O)c1cc(OC)c(OC)c(OC)c1)C1CC(=O)N(c2cccc(F)c2)C1=O
InChIInChI=1S/C24H24FN3O7/c1-5-7-20(29)28(17-13-21(30)27(24(17)32)16-9-6-8-15(25)12-16)26-23(31)14-10-18(33-2)22(35-4)19(11-14)34-3/h5-12,17H,13H2,1-4H3,(H,26,31)
InChIKeyKEVLCHCHNQCUHY-UHFFFAOYSA-N
XLogP2.23
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N'-but-2-enoyl-N'-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-methoxybenzohydrazide
CID 4281790
N'-but-2-enoyl-N'-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]pyridine-3-carbohydrazide
CID 3639291
N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N'-(2,2-diphenylacetyl)but-2-enehydrazide
CID 4040999
N'-benzoyl-4-methoxy-N'-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 3894788
2-bromo-N'-but-2-enoyl-N'-[1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 5157641
2-fluoro-N'-(4-methoxybenzoyl)-N-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 3975852
N-[1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N'-(2-phenoxyacetyl)but-2-enehydrazide
CID 3587139
N'-[1-(3-chloro-4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxy-N'-propanoylbenzohydrazide
CID 3983369
3,4-dimethoxy-N'-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N'-(2-methylpropanoyl)benzohydrazide
CID 3425766
3,4-dimethoxy-N'-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N'-[(2R)-2-methylbutanoyl]benzohydrazide
CID 27892722
N'-acetyl-N'-[1-(3,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzohydrazide
CID 4558905
N'-[2-(4-methoxyphenoxy)acetyl]-N-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 3795627

Frequently Asked Questions

What is the IUPAC name of N'-but-2-enoyl-N'-[1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4,5-trimethoxybenzohydrazide?
The IUPAC name of N'-but-2-enoyl-N'-[1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4,5-trimethoxybenzohydrazide (CID 3396312) is N'-but-2-enoyl-N'-[1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4,5-trimethoxybenzohydrazide.
What is the SMILES notation for N'-but-2-enoyl-N'-[1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4,5-trimethoxybenzohydrazide?
The canonical SMILES for N'-but-2-enoyl-N'-[1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4,5-trimethoxybenzohydrazide is CC=CC(=O)N(NC(=O)c1cc(OC)c(OC)c(OC)c1)C1CC(=O)N(c2cccc(F)c2)C1=O.
What is the InChIKey of N'-but-2-enoyl-N'-[1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4,5-trimethoxybenzohydrazide?
The InChIKey is KEVLCHCHNQCUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O7/c1-5-7-20(29)28(17-13-21(30)27(24(17)32)16-9-6-8-15(25)12-16)26-23(31)14-10-18(33-2)22(35-4)19(11-14)34-3/h5-12,17H,13H2,1-4H3,(H,26,31).
What are the key properties of N'-but-2-enoyl-N'-[1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4,5-trimethoxybenzohydrazide?
N'-but-2-enoyl-N'-[1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4,5-trimethoxybenzohydrazide has a molecular weight of 485.47 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-but-2-enoyl-N'-[1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4,5-trimethoxybenzohydrazide is sourced from PubChem (CID 3396312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).