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

C18H15NO7 — CID 11792644

IUPACmethyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-[1-(5-oxo-2H-furan-4-yl)ethoxy]prop-2-enoate
SMILESCOC(=O)/C(=C/OC(C)C1=CCOC1=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H15NO7/c1-10(11-7-8-25-17(11)22)26-9-14(18(23)24-2)19-15(20)12-5-3-4-6-13(12)16(19)21/h3-7,9-10H,8H2,1-2H3/b14-9-
InChIKeyBUJOQOSKZHNIHE-ZROIWOOFSA-N
MW357.32 g/mol
LogP1.19
Rot. Bonds5

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

methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-[1-(5-oxo-2H-furan-4-yl)ethoxy]prop-2-enoate (PubChem CID 11792644) has the molecular formula C18H15NO7 and a molecular weight of 357.32 g/mol. Its IUPAC name is methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-[1-(5-oxo-2H-furan-4-yl)ethoxy]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-[1-(5-oxo-2H-furan-4-yl)ethoxy]prop-2-enoate
PubChem CID11792644
Molecular FormulaC18H15NO7
Molecular Weight357.32 g/mol
Exact Mass357.08
IUPAC Namemethyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-[1-(5-oxo-2H-furan-4-yl)ethoxy]prop-2-enoate
SMILESCOC(=O)/C(=C/OC(C)C1=CCOC1=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H15NO7/c1-10(11-7-8-25-17(11)22)26-9-14(18(23)24-2)19-15(20)12-5-3-4-6-13(12)16(19)21/h3-7,9-10H,8H2,1-2H3/b14-9-
InChIKeyBUJOQOSKZHNIHE-ZROIWOOFSA-N
XLogP1.19
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 51.19
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-[1-(5-oxo-2H-furan-4-yl)ethoxy]prop-2-enoate?
The IUPAC name of methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-[1-(5-oxo-2H-furan-4-yl)ethoxy]prop-2-enoate (CID 11792644) is methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-[1-(5-oxo-2H-furan-4-yl)ethoxy]prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-[1-(5-oxo-2H-furan-4-yl)ethoxy]prop-2-enoate?
The canonical SMILES for methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-[1-(5-oxo-2H-furan-4-yl)ethoxy]prop-2-enoate is COC(=O)/C(=C/OC(C)C1=CCOC1=O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-[1-(5-oxo-2H-furan-4-yl)ethoxy]prop-2-enoate?
The InChIKey is BUJOQOSKZHNIHE-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H15NO7/c1-10(11-7-8-25-17(11)22)26-9-14(18(23)24-2)19-15(20)12-5-3-4-6-13(12)16(19)21/h3-7,9-10H,8H2,1-2H3/b14-9-.
What are the key properties of methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-[1-(5-oxo-2H-furan-4-yl)ethoxy]prop-2-enoate?
methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-[1-(5-oxo-2H-furan-4-yl)ethoxy]prop-2-enoate has a molecular weight of 357.32 g/mol, XLogP of 1.19, 5 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-[1-(5-oxo-2H-furan-4-yl)ethoxy]prop-2-enoate is sourced from PubChem (CID 11792644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).