methyl (E)-2-(1,3-dioxoisoindol-2-yl)-3-(2,3,4-trimethyl-5-oxofuran-2-yl)oxyprop-2-enoate

C19H17NO7 — CID 132545263

IUPACmethyl (E)-2-(1,3-dioxoisoindol-2-yl)-3-(2,3,4-trimethyl-5-oxofuran-2-yl)oxyprop-2-enoate
SMILESCOC(=O)/C(=C\OC1(C)OC(=O)C(C)=C1C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H17NO7/c1-10-11(2)19(3,27-17(10)23)26-9-14(18(24)25-4)20-15(21)12-7-5-6-8-13(12)16(20)22/h5-9H,1-4H3/b14-9+
InChIKeyAILSBKBWRXOIDK-NTEUORMPSA-N
MW371.35 g/mol
LogP1.92
Rot. Bonds4

About methyl (E)-2-(1,3-dioxoisoindol-2-yl)-3-(2,3,4-trimethyl-5-oxofuran-2-yl)oxyprop-2-enoate

methyl (E)-2-(1,3-dioxoisoindol-2-yl)-3-(2,3,4-trimethyl-5-oxofuran-2-yl)oxyprop-2-enoate (PubChem CID 132545263) has the molecular formula C19H17NO7 and a molecular weight of 371.35 g/mol. Its IUPAC name is methyl (E)-2-(1,3-dioxoisoindol-2-yl)-3-(2,3,4-trimethyl-5-oxofuran-2-yl)oxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(1,3-dioxoisoindol-2-yl)-3-(2,3,4-trimethyl-5-oxofuran-2-yl)oxyprop-2-enoate
PubChem CID132545263
Molecular FormulaC19H17NO7
Molecular Weight371.35 g/mol
Exact Mass371.10
IUPAC Namemethyl (E)-2-(1,3-dioxoisoindol-2-yl)-3-(2,3,4-trimethyl-5-oxofuran-2-yl)oxyprop-2-enoate
SMILESCOC(=O)/C(=C\OC1(C)OC(=O)C(C)=C1C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H17NO7/c1-10-11(2)19(3,27-17(10)23)26-9-14(18(24)25-4)20-15(21)12-7-5-6-8-13(12)16(20)22/h5-9H,1-4H3/b14-9+
InChIKeyAILSBKBWRXOIDK-NTEUORMPSA-N
XLogP1.92
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(1,3-dioxoisoindol-2-yl)-3-(2,3,4-trimethyl-5-oxofuran-2-yl)oxyprop-2-enoate?
The IUPAC name of methyl (E)-2-(1,3-dioxoisoindol-2-yl)-3-(2,3,4-trimethyl-5-oxofuran-2-yl)oxyprop-2-enoate (CID 132545263) is methyl (E)-2-(1,3-dioxoisoindol-2-yl)-3-(2,3,4-trimethyl-5-oxofuran-2-yl)oxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-(1,3-dioxoisoindol-2-yl)-3-(2,3,4-trimethyl-5-oxofuran-2-yl)oxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-(1,3-dioxoisoindol-2-yl)-3-(2,3,4-trimethyl-5-oxofuran-2-yl)oxyprop-2-enoate is COC(=O)/C(=C\OC1(C)OC(=O)C(C)=C1C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (E)-2-(1,3-dioxoisoindol-2-yl)-3-(2,3,4-trimethyl-5-oxofuran-2-yl)oxyprop-2-enoate?
The InChIKey is AILSBKBWRXOIDK-NTEUORMPSA-N. The full InChI is InChI=1S/C19H17NO7/c1-10-11(2)19(3,27-17(10)23)26-9-14(18(24)25-4)20-15(21)12-7-5-6-8-13(12)16(20)22/h5-9H,1-4H3/b14-9+.
What are the key properties of methyl (E)-2-(1,3-dioxoisoindol-2-yl)-3-(2,3,4-trimethyl-5-oxofuran-2-yl)oxyprop-2-enoate?
methyl (E)-2-(1,3-dioxoisoindol-2-yl)-3-(2,3,4-trimethyl-5-oxofuran-2-yl)oxyprop-2-enoate has a molecular weight of 371.35 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(1,3-dioxoisoindol-2-yl)-3-(2,3,4-trimethyl-5-oxofuran-2-yl)oxyprop-2-enoate is sourced from PubChem (CID 132545263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).