methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate

C17H13NO7 — CID 10759784

IUPACmethyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate
SMILESCOC(=O)/C(=C/OC1C=C(C)C(=O)O1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H13NO7/c1-9-7-13(25-16(9)21)24-8-12(17(22)23-2)18-14(19)10-5-3-4-6-11(10)15(18)20/h3-8,13H,1-2H3/b12-8-
InChIKeyUBVNIMAEIBGUEL-WQLSENKSSA-N
MW343.29 g/mol
LogP1.14
Rot. Bonds4

About methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate

methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate (PubChem CID 10759784) has the molecular formula C17H13NO7 and a molecular weight of 343.29 g/mol. Its IUPAC name is methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate
PubChem CID10759784
Molecular FormulaC17H13NO7
Molecular Weight343.29 g/mol
Exact Mass343.07
IUPAC Namemethyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate
SMILESCOC(=O)/C(=C/OC1C=C(C)C(=O)O1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H13NO7/c1-9-7-13(25-16(9)21)24-8-12(17(22)23-2)18-14(19)10-5-3-4-6-11(10)15(18)20/h3-8,13H,1-2H3/b12-8-
InChIKeyUBVNIMAEIBGUEL-WQLSENKSSA-N
XLogP1.14
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 51.14
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 (Z)-2-(1,3-dioxoisoindol-2-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate?
The IUPAC name of methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate (CID 10759784) is methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate?
The canonical SMILES for methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate is COC(=O)/C(=C/OC1C=C(C)C(=O)O1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate?
The InChIKey is UBVNIMAEIBGUEL-WQLSENKSSA-N. The full InChI is InChI=1S/C17H13NO7/c1-9-7-13(25-16(9)21)24-8-12(17(22)23-2)18-14(19)10-5-3-4-6-11(10)15(18)20/h3-8,13H,1-2H3/b12-8-.
What are the key properties of methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate?
methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate has a molecular weight of 343.29 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate is sourced from PubChem (CID 10759784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).