2-bromo-N'-but-2-enoyl-N'-[1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide

C23H22BrN3O4 — CID 5157641

IUPAC2-bromo-N'-but-2-enoyl-N'-[1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
SMILESCC=CC(=O)N(NC(=O)c1ccccc1Br)C1CC(=O)N(c2ccc(CC)cc2)C1=O
InChIInChI=1S/C23H22BrN3O4/c1-3-7-20(28)27(25-22(30)17-8-5-6-9-18(17)24)19-14-21(29)26(23(19)31)16-12-10-15(4-2)11-13-16/h3,5-13,19H,4,14H2,1-2H3,(H,25,30)
InChIKeyVICAERVQAADMTQ-UHFFFAOYSA-N
MW484.35 g/mol
LogP3.39
Rot. Bonds5

About 2-bromo-N'-but-2-enoyl-N'-[1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide

2-bromo-N'-but-2-enoyl-N'-[1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide (PubChem CID 5157641) has the molecular formula C23H22BrN3O4 and a molecular weight of 484.35 g/mol. Its IUPAC name is 2-bromo-N'-but-2-enoyl-N'-[1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide.

Molecular Properties

Compound Name2-bromo-N'-but-2-enoyl-N'-[1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
PubChem CID5157641
Molecular FormulaC23H22BrN3O4
Molecular Weight484.35 g/mol
Exact Mass483.08
IUPAC Name2-bromo-N'-but-2-enoyl-N'-[1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
SMILESCC=CC(=O)N(NC(=O)c1ccccc1Br)C1CC(=O)N(c2ccc(CC)cc2)C1=O
InChIInChI=1S/C23H22BrN3O4/c1-3-7-20(28)27(25-22(30)17-8-5-6-9-18(17)24)19-14-21(29)26(23(19)31)16-12-10-15(4-2)11-13-16/h3,5-13,19H,4,14H2,1-2H3,(H,25,30)
InChIKeyVICAERVQAADMTQ-UHFFFAOYSA-N
XLogP3.39
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.35
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N'-(2,2-diphenylacetyl)but-2-enehydrazide
CID 4040999
N'-but-2-enoyl-N'-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]pyridine-3-carbohydrazide
CID 3639291
N'-but-2-enoyl-N'-[1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4,5-trimethoxybenzohydrazide
CID 3396312
N'-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N'-propanoylnaphthalene-1-carbohydrazide
CID 5135838
N'-(4-chlorobenzoyl)-N-[1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzohydrazide
CID 3406675
N'-but-2-enoyl-N'-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-methoxybenzohydrazide
CID 4281790
(3R)-3-(diethylamino)-1-[4-[(3R)-3-(diethylamino)-2,5-dioxopyrrolidin-1-yl]phenyl]pyrrolidine-2,5-dione
CID 1022325
N-[1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N'-(2-phenoxyacetyl)but-2-enehydrazide
CID 3587139
2-ethyl-N'-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N'-(2-phenylacetyl)butanehydrazide
CID 3658217
2,4-dichloro-N'-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N'-(2-phenylacetyl)benzohydrazide
CID 3964815
2-chloro-N'-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N'-(2-thiophen-2-ylacetyl)benzohydrazide
CID 5042843
(3S)-3-[benzyl(methyl)amino]-1-(4-bromophenyl)pyrrolidine-2,5-dione
CID 1098209

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N'-but-2-enoyl-N'-[1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide?
The IUPAC name of 2-bromo-N'-but-2-enoyl-N'-[1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide (CID 5157641) is 2-bromo-N'-but-2-enoyl-N'-[1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide.
What is the SMILES notation for 2-bromo-N'-but-2-enoyl-N'-[1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide?
The canonical SMILES for 2-bromo-N'-but-2-enoyl-N'-[1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide is CC=CC(=O)N(NC(=O)c1ccccc1Br)C1CC(=O)N(c2ccc(CC)cc2)C1=O.
What is the InChIKey of 2-bromo-N'-but-2-enoyl-N'-[1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide?
The InChIKey is VICAERVQAADMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O4/c1-3-7-20(28)27(25-22(30)17-8-5-6-9-18(17)24)19-14-21(29)26(23(19)31)16-12-10-15(4-2)11-13-16/h3,5-13,19H,4,14H2,1-2H3,(H,25,30).
What are the key properties of 2-bromo-N'-but-2-enoyl-N'-[1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide?
2-bromo-N'-but-2-enoyl-N'-[1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide has a molecular weight of 484.35 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N'-but-2-enoyl-N'-[1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide is sourced from PubChem (CID 5157641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).