N'-[1-(3-chloro-4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxy-N'-propanoylbenzohydrazide

C22H21ClFN3O6 — CID 3983369

IUPACN'-[1-(3-chloro-4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxy-N'-propanoylbenzohydrazide
SMILESCCC(=O)N(NC(=O)c1ccc(OC)c(OC)c1)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1=O
InChIInChI=1S/C22H21ClFN3O6/c1-4-19(28)27(25-21(30)12-5-8-17(32-2)18(9-12)33-3)16-11-20(29)26(22(16)31)13-6-7-15(24)14(23)10-13/h5-10,16H,4,11H2,1-3H3,(H,25,30)
InChIKeyVFJWQZHSPFDAMS-UHFFFAOYSA-N
MW477.88 g/mol
LogP2.71
Rot. Bonds6

About N'-[1-(3-chloro-4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxy-N'-propanoylbenzohydrazide

N'-[1-(3-chloro-4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxy-N'-propanoylbenzohydrazide (PubChem CID 3983369) has the molecular formula C22H21ClFN3O6 and a molecular weight of 477.88 g/mol. Its IUPAC name is N'-[1-(3-chloro-4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxy-N'-propanoylbenzohydrazide.

Molecular Properties

Compound NameN'-[1-(3-chloro-4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxy-N'-propanoylbenzohydrazide
PubChem CID3983369
Molecular FormulaC22H21ClFN3O6
Molecular Weight477.88 g/mol
Exact Mass477.11
IUPAC NameN'-[1-(3-chloro-4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxy-N'-propanoylbenzohydrazide
SMILESCCC(=O)N(NC(=O)c1ccc(OC)c(OC)c1)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1=O
InChIInChI=1S/C22H21ClFN3O6/c1-4-19(28)27(25-21(30)12-5-8-17(32-2)18(9-12)33-3)16-11-20(29)26(22(16)31)13-6-7-15(24)14(23)10-13/h5-10,16H,4,11H2,1-3H3,(H,25,30)
InChIKeyVFJWQZHSPFDAMS-UHFFFAOYSA-N
XLogP2.71
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.88
LogP ≤ 52.71
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

3,4-dimethoxy-N'-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N'-[(2R)-2-methylbutanoyl]benzohydrazide
CID 27892722
3,4-dimethoxy-N'-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N'-(2-methylpropanoyl)benzohydrazide
CID 3425766
N'-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N'-propanoylpyridine-3-carbohydrazide
CID 2002874
N'-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N'-propanoylbenzohydrazide
CID 3969845
N-benzyl-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxybenzamide
CID 23745183
N'-(4-chlorobenzoyl)-N-[1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzohydrazide
CID 3406675
N'-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N'-propanoylnaphthalene-1-carbohydrazide
CID 5135838
N'-[(3R)-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N'-propanoylpyridine-3-carbohydrazide
CID 2026677
N-[(4S)-1-(3-chloro-4-fluorophenyl)-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3,4-dimethoxybenzamide
CID 2021966
N'-(4-chlorobenzoyl)-N'-[1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]pyridine-4-carbohydrazide
CID 3983480
[4-[3-[(2-chlorophenyl)methyl-(3,4-dimethoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23832212
3-chloro-N'-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N'-(2-phenylacetyl)benzohydrazide
CID 4669770

Frequently Asked Questions

What is the IUPAC name of N'-[1-(3-chloro-4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxy-N'-propanoylbenzohydrazide?
The IUPAC name of N'-[1-(3-chloro-4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxy-N'-propanoylbenzohydrazide (CID 3983369) is N'-[1-(3-chloro-4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxy-N'-propanoylbenzohydrazide.
What is the SMILES notation for N'-[1-(3-chloro-4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxy-N'-propanoylbenzohydrazide?
The canonical SMILES for N'-[1-(3-chloro-4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxy-N'-propanoylbenzohydrazide is CCC(=O)N(NC(=O)c1ccc(OC)c(OC)c1)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1=O.
What is the InChIKey of N'-[1-(3-chloro-4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxy-N'-propanoylbenzohydrazide?
The InChIKey is VFJWQZHSPFDAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O6/c1-4-19(28)27(25-21(30)12-5-8-17(32-2)18(9-12)33-3)16-11-20(29)26(22(16)31)13-6-7-15(24)14(23)10-13/h5-10,16H,4,11H2,1-3H3,(H,25,30).
What are the key properties of N'-[1-(3-chloro-4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxy-N'-propanoylbenzohydrazide?
N'-[1-(3-chloro-4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxy-N'-propanoylbenzohydrazide has a molecular weight of 477.88 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(3-chloro-4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxy-N'-propanoylbenzohydrazide is sourced from PubChem (CID 3983369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).