methyl 4-[[(2S)-1-(1,3-dioxoisoindol-2-yl)but-3-en-2-yl]amino]benzoate

C20H18N2O4 — CID 134963122

IUPACmethyl 4-[[(2S)-1-(1,3-dioxoisoindol-2-yl)but-3-en-2-yl]amino]benzoate
SMILESC=C[C@@H](CN1C(=O)c2ccccc2C1=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C20H18N2O4/c1-3-14(21-15-10-8-13(9-11-15)20(25)26-2)12-22-18(23)16-6-4-5-7-17(16)19(22)24/h3-11,14,21H,1,12H2,2H3/t14-/m0/s1
InChIKeyRIQZFHHHUULXSC-AWEZNQCLSA-N
MW350.37 g/mol
LogP2.74
Rot. Bonds6

About methyl 4-[[(2S)-1-(1,3-dioxoisoindol-2-yl)but-3-en-2-yl]amino]benzoate

methyl 4-[[(2S)-1-(1,3-dioxoisoindol-2-yl)but-3-en-2-yl]amino]benzoate (PubChem CID 134963122) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is methyl 4-[[(2S)-1-(1,3-dioxoisoindol-2-yl)but-3-en-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-1-(1,3-dioxoisoindol-2-yl)but-3-en-2-yl]amino]benzoate
PubChem CID134963122
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Namemethyl 4-[[(2S)-1-(1,3-dioxoisoindol-2-yl)but-3-en-2-yl]amino]benzoate
SMILESC=C[C@@H](CN1C(=O)c2ccccc2C1=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C20H18N2O4/c1-3-14(21-15-10-8-13(9-11-15)20(25)26-2)12-22-18(23)16-6-4-5-7-17(16)19(22)24/h3-11,14,21H,1,12H2,2H3/t14-/m0/s1
InChIKeyRIQZFHHHUULXSC-AWEZNQCLSA-N
XLogP2.74
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-(1,3-dioxoisoindol-2-yl)ethylcarbamoylamino]benzoate
CID 108874981
methyl 4-[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]benzoate
CID 102121064
methyl 4-[[(2R)-2-(1-methylidene-3-oxoisoindol-2-yl)propanoyl]amino]benzoate
CID 31781233
methyl 4-[[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]methyl]benzoate
CID 108872730
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)but-3-enoate
CID 11096858
methyl 4-(1-methylsulfonylpropan-2-ylamino)benzoate
CID 64628913
methane;methyl acetate;2-(2-methylpropyl)isoindole-1,3-dione
CID 159386975
methyl 4-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]benzoate
CID 998530
2-[2-hydroxy-3-(4-methoxyanilino)propyl]isoindole-1,3-dione
CID 171988818
dimethyl 5-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzene-1,3-dicarboxylate
CID 2682990
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxycarbonylphenyl)propanoic acid
CID 146201500
methyl 4-(1-phenylethylamino)benzoate
CID 43217232

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-1-(1,3-dioxoisoindol-2-yl)but-3-en-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[(2S)-1-(1,3-dioxoisoindol-2-yl)but-3-en-2-yl]amino]benzoate (CID 134963122) is methyl 4-[[(2S)-1-(1,3-dioxoisoindol-2-yl)but-3-en-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(2S)-1-(1,3-dioxoisoindol-2-yl)but-3-en-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[(2S)-1-(1,3-dioxoisoindol-2-yl)but-3-en-2-yl]amino]benzoate is C=C[C@@H](CN1C(=O)c2ccccc2C1=O)Nc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[(2S)-1-(1,3-dioxoisoindol-2-yl)but-3-en-2-yl]amino]benzoate?
The InChIKey is RIQZFHHHUULXSC-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-3-14(21-15-10-8-13(9-11-15)20(25)26-2)12-22-18(23)16-6-4-5-7-17(16)19(22)24/h3-11,14,21H,1,12H2,2H3/t14-/m0/s1.
What are the key properties of methyl 4-[[(2S)-1-(1,3-dioxoisoindol-2-yl)but-3-en-2-yl]amino]benzoate?
methyl 4-[[(2S)-1-(1,3-dioxoisoindol-2-yl)but-3-en-2-yl]amino]benzoate has a molecular weight of 350.37 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-1-(1,3-dioxoisoindol-2-yl)but-3-en-2-yl]amino]benzoate is sourced from PubChem (CID 134963122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).