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

C18H15NO8 — CID 10643065

IUPACmethyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-[(3-methoxy-4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate
SMILESCOC(=O)/C(=C/OC1OC(=O)C(C)=C1OC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H15NO8/c1-9-13(24-2)18(27-16(9)22)26-8-12(17(23)25-3)19-14(20)10-6-4-5-7-11(10)15(19)21/h4-8,18H,1-3H3/b12-8-
InChIKeyOVIXYNCERNISEW-WQLSENKSSA-N
MW373.32 g/mol
LogP1.12
Rot. Bonds5

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

methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-[(3-methoxy-4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate (PubChem CID 10643065) has the molecular formula C18H15NO8 and a molecular weight of 373.32 g/mol. Its IUPAC name is methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-[(3-methoxy-4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-[(3-methoxy-4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate
PubChem CID10643065
Molecular FormulaC18H15NO8
Molecular Weight373.32 g/mol
Exact Mass373.08
IUPAC Namemethyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-[(3-methoxy-4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate
SMILESCOC(=O)/C(=C/OC1OC(=O)C(C)=C1OC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H15NO8/c1-9-13(24-2)18(27-16(9)22)26-8-12(17(23)25-3)19-14(20)10-6-4-5-7-11(10)15(19)21/h4-8,18H,1-3H3/b12-8-
InChIKeyOVIXYNCERNISEW-WQLSENKSSA-N
XLogP1.12
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(3-methoxy-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-[(3-methoxy-4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate (CID 10643065) is methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-[(3-methoxy-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-[(3-methoxy-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-[(3-methoxy-4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate is COC(=O)/C(=C/OC1OC(=O)C(C)=C1OC)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-[(3-methoxy-4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate?
The InChIKey is OVIXYNCERNISEW-WQLSENKSSA-N. The full InChI is InChI=1S/C18H15NO8/c1-9-13(24-2)18(27-16(9)22)26-8-12(17(23)25-3)19-14(20)10-6-4-5-7-11(10)15(19)21/h4-8,18H,1-3H3/b12-8-.
What are the key properties of methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-[(3-methoxy-4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate?
methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-[(3-methoxy-4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate has a molecular weight of 373.32 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-[(3-methoxy-4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate is sourced from PubChem (CID 10643065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).