methyl 2-[2-[7-(4-acetamidophenyl)-4-methoxy-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate

C24H23N3O6 — CID 176708972

IUPACmethyl 2-[2-[7-(4-acetamidophenyl)-4-methoxy-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
SMILESC=C(NC(=O)C(=C)N1Cc2c(-c3ccc(NC(C)=O)cc3)ccc(OC)c2C1=O)C(=O)OC
InChIInChI=1S/C24H23N3O6/c1-13(24(31)33-5)25-22(29)14(2)27-12-19-18(10-11-20(32-4)21(19)23(27)30)16-6-8-17(9-7-16)26-15(3)28/h6-11H,1-2,12H2,3-5H3,(H,25,29)(H,26,28)
InChIKeyMVBUBNJCKSKBEW-UHFFFAOYSA-N
MW449.46 g/mol
LogP2.59
Rot. Bonds7

About methyl 2-[2-[7-(4-acetamidophenyl)-4-methoxy-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate

methyl 2-[2-[7-(4-acetamidophenyl)-4-methoxy-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate (PubChem CID 176708972) has the molecular formula C24H23N3O6 and a molecular weight of 449.46 g/mol. Its IUPAC name is methyl 2-[2-[7-(4-acetamidophenyl)-4-methoxy-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[7-(4-acetamidophenyl)-4-methoxy-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
PubChem CID176708972
Molecular FormulaC24H23N3O6
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC Namemethyl 2-[2-[7-(4-acetamidophenyl)-4-methoxy-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
SMILESC=C(NC(=O)C(=C)N1Cc2c(-c3ccc(NC(C)=O)cc3)ccc(OC)c2C1=O)C(=O)OC
InChIInChI=1S/C24H23N3O6/c1-13(24(31)33-5)25-22(29)14(2)27-12-19-18(10-11-20(32-4)21(19)23(27)30)16-6-8-17(9-7-16)26-15(3)28/h6-11H,1-2,12H2,3-5H3,(H,25,29)(H,26,28)
InChIKeyMVBUBNJCKSKBEW-UHFFFAOYSA-N
XLogP2.59
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[7-(4-acetamidophenyl)-3-oxo-1H-isoindol-2-yl]-N-(3-oxobut-1-en-2-yl)prop-2-enamide
CID 176709416
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-(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-[5-(4-acetamidophenyl)-1-oxophthalazin-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176709395
methyl 2-[2-[7-(3-acetamidocyclopentyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176709303
methyl 2-[2-[7-(1-methylpiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176709121
methyl 2-[2-[[2-(4-acetamidophenyl)-1,3-oxazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
CID 169151278
N-[4-(4,5-dimethoxy-1,3-dioxoisoindol-2-yl)phenyl]acetamide
CID 764256
1-[4-(7-methoxy-1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea
CID 5329914
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
N-[3-(4-chlorophenyl)-4-methoxyphenyl]acetamide
CID 10636150

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[7-(4-acetamidophenyl)-4-methoxy-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
The IUPAC name of methyl 2-[2-[7-(4-acetamidophenyl)-4-methoxy-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate (CID 176708972) is methyl 2-[2-[7-(4-acetamidophenyl)-4-methoxy-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate.
What is the SMILES notation for methyl 2-[2-[7-(4-acetamidophenyl)-4-methoxy-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
The canonical SMILES for methyl 2-[2-[7-(4-acetamidophenyl)-4-methoxy-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate is C=C(NC(=O)C(=C)N1Cc2c(-c3ccc(NC(C)=O)cc3)ccc(OC)c2C1=O)C(=O)OC.
What is the InChIKey of methyl 2-[2-[7-(4-acetamidophenyl)-4-methoxy-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
The InChIKey is MVBUBNJCKSKBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6/c1-13(24(31)33-5)25-22(29)14(2)27-12-19-18(10-11-20(32-4)21(19)23(27)30)16-6-8-17(9-7-16)26-15(3)28/h6-11H,1-2,12H2,3-5H3,(H,25,29)(H,26,28).
What are the key properties of methyl 2-[2-[7-(4-acetamidophenyl)-4-methoxy-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
methyl 2-[2-[7-(4-acetamidophenyl)-4-methoxy-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate has a molecular weight of 449.46 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[7-(4-acetamidophenyl)-4-methoxy-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate is sourced from PubChem (CID 176708972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).