(E)-3-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2-methylprop-2-enoic acid

C17H13NO5 — CID 170873066

IUPAC(E)-3-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1ccc(CN2C(=O)c3ccccc3C2=O)o1)C(=O)O
InChIInChI=1S/C17H13NO5/c1-10(17(21)22)8-11-6-7-12(23-11)9-18-15(19)13-4-2-3-5-14(13)16(18)20/h2-8H,9H2,1H3,(H,21,22)/b10-8+
InChIKeyXCIPIATUWQZUAU-CSKARUKUSA-N
MW311.29 g/mol
LogP2.56
Rot. Bonds4

About (E)-3-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2-methylprop-2-enoic acid

(E)-3-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2-methylprop-2-enoic acid (PubChem CID 170873066) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is (E)-3-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2-methylprop-2-enoic acid
PubChem CID170873066
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Name(E)-3-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1ccc(CN2C(=O)c3ccccc3C2=O)o1)C(=O)O
InChIInChI=1S/C17H13NO5/c1-10(17(21)22)8-11-6-7-12(23-11)9-18-15(19)13-4-2-3-5-14(13)16(18)20/h2-8H,9H2,1H3,(H,21,22)/b10-8+
InChIKeyXCIPIATUWQZUAU-CSKARUKUSA-N
XLogP2.56
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (E)-3-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2-methylprop-2-enoic acid (CID 170873066) is (E)-3-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2-methylprop-2-enoic acid is C/C(=C\c1ccc(CN2C(=O)c3ccccc3C2=O)o1)C(=O)O.
What is the InChIKey of (E)-3-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2-methylprop-2-enoic acid?
The InChIKey is XCIPIATUWQZUAU-CSKARUKUSA-N. The full InChI is InChI=1S/C17H13NO5/c1-10(17(21)22)8-11-6-7-12(23-11)9-18-15(19)13-4-2-3-5-14(13)16(18)20/h2-8H,9H2,1H3,(H,21,22)/b10-8+.
What are the key properties of (E)-3-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2-methylprop-2-enoic acid?
(E)-3-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2-methylprop-2-enoic acid has a molecular weight of 311.29 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 170873066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).