2-[7-(4-acetamidophenyl)-3-oxo-1H-isoindol-2-yl]-N-(3-oxobut-1-en-2-yl)prop-2-enamide

C23H21N3O4 — CID 176709416

IUPAC2-[7-(4-acetamidophenyl)-3-oxo-1H-isoindol-2-yl]-N-(3-oxobut-1-en-2-yl)prop-2-enamide
SMILESC=C(NC(=O)C(=C)N1Cc2c(cccc2-c2ccc(NC(C)=O)cc2)C1=O)C(C)=O
InChIInChI=1S/C23H21N3O4/c1-13(15(3)27)24-22(29)14(2)26-12-21-19(6-5-7-20(21)23(26)30)17-8-10-18(11-9-17)25-16(4)28/h5-11H,1-2,12H2,3-4H3,(H,24,29)(H,25,28)
InChIKeyFGZFCHIXYGNNHL-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.00
Rot. Bonds6

About 2-[7-(4-acetamidophenyl)-3-oxo-1H-isoindol-2-yl]-N-(3-oxobut-1-en-2-yl)prop-2-enamide

2-[7-(4-acetamidophenyl)-3-oxo-1H-isoindol-2-yl]-N-(3-oxobut-1-en-2-yl)prop-2-enamide (PubChem CID 176709416) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[7-(4-acetamidophenyl)-3-oxo-1H-isoindol-2-yl]-N-(3-oxobut-1-en-2-yl)prop-2-enamide.

Molecular Properties

Compound Name2-[7-(4-acetamidophenyl)-3-oxo-1H-isoindol-2-yl]-N-(3-oxobut-1-en-2-yl)prop-2-enamide
PubChem CID176709416
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name2-[7-(4-acetamidophenyl)-3-oxo-1H-isoindol-2-yl]-N-(3-oxobut-1-en-2-yl)prop-2-enamide
SMILESC=C(NC(=O)C(=C)N1Cc2c(cccc2-c2ccc(NC(C)=O)cc2)C1=O)C(C)=O
InChIInChI=1S/C23H21N3O4/c1-13(15(3)27)24-22(29)14(2)26-12-21-19(6-5-7-20(21)23(26)30)17-8-10-18(11-9-17)25-16(4)28/h5-11H,1-2,12H2,3-4H3,(H,24,29)(H,25,28)
InChIKeyFGZFCHIXYGNNHL-UHFFFAOYSA-N
XLogP3.00
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-[7-[4-[(1-methylcyclopropanecarbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176708912
methyl 2-[2-[7-[4-[(1-carbamoylcyclopropanecarbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176708967
methyl 2-[2-[7-(4-acetamidophenyl)-4-methoxy-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176708972
methyl 2-[2-[7-(5-acetamido-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176709268
2-[7-[4-(methylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]prop-2-enamide
CID 176708958
methyl 2-[2-[7-(3-amino-4-hydrazinylphenyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176709331
methyl 2-[2-[7-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate;molecular hydrogen
CID 176709499
methyl 2-[2-[7-(4-acetamido-1,3-thiazol-2-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176709322
methyl 2-[2-[7-(1-methylindol-5-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176709237
methyl 2-[2-[3-oxo-7-(2-oxo-1H-quinolin-6-yl)-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176708970
methyl 2-[2-[3-oxo-7-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176709501
N-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-2-[7-(2-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enamide
CID 178062414

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-acetamidophenyl)-3-oxo-1H-isoindol-2-yl]-N-(3-oxobut-1-en-2-yl)prop-2-enamide?
The IUPAC name of 2-[7-(4-acetamidophenyl)-3-oxo-1H-isoindol-2-yl]-N-(3-oxobut-1-en-2-yl)prop-2-enamide (CID 176709416) is 2-[7-(4-acetamidophenyl)-3-oxo-1H-isoindol-2-yl]-N-(3-oxobut-1-en-2-yl)prop-2-enamide.
What is the SMILES notation for 2-[7-(4-acetamidophenyl)-3-oxo-1H-isoindol-2-yl]-N-(3-oxobut-1-en-2-yl)prop-2-enamide?
The canonical SMILES for 2-[7-(4-acetamidophenyl)-3-oxo-1H-isoindol-2-yl]-N-(3-oxobut-1-en-2-yl)prop-2-enamide is C=C(NC(=O)C(=C)N1Cc2c(cccc2-c2ccc(NC(C)=O)cc2)C1=O)C(C)=O.
What is the InChIKey of 2-[7-(4-acetamidophenyl)-3-oxo-1H-isoindol-2-yl]-N-(3-oxobut-1-en-2-yl)prop-2-enamide?
The InChIKey is FGZFCHIXYGNNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-13(15(3)27)24-22(29)14(2)26-12-21-19(6-5-7-20(21)23(26)30)17-8-10-18(11-9-17)25-16(4)28/h5-11H,1-2,12H2,3-4H3,(H,24,29)(H,25,28).
What are the key properties of 2-[7-(4-acetamidophenyl)-3-oxo-1H-isoindol-2-yl]-N-(3-oxobut-1-en-2-yl)prop-2-enamide?
2-[7-(4-acetamidophenyl)-3-oxo-1H-isoindol-2-yl]-N-(3-oxobut-1-en-2-yl)prop-2-enamide has a molecular weight of 403.44 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-acetamidophenyl)-3-oxo-1H-isoindol-2-yl]-N-(3-oxobut-1-en-2-yl)prop-2-enamide is sourced from PubChem (CID 176709416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).