(1,3-dioxoisoindol-2-yl)methyl (E)-3-phenylprop-2-enoate

C18H13NO4 — CID 950280

IUPAC(1,3-dioxoisoindol-2-yl)methyl (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H13NO4/c20-16(11-10-13-6-2-1-3-7-13)23-12-19-17(21)14-8-4-5-9-15(14)18(19)22/h1-11H,12H2/b11-10+
InChIKeyNIJJDJGSTXBRTN-ZHACJKMWSA-N
MW307.31 g/mol
LogP2.50
Rot. Bonds4

About (1,3-dioxoisoindol-2-yl)methyl (E)-3-phenylprop-2-enoate

(1,3-dioxoisoindol-2-yl)methyl (E)-3-phenylprop-2-enoate (PubChem CID 950280) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl (E)-3-phenylprop-2-enoate
PubChem CID950280
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H13NO4/c20-16(11-10-13-6-2-1-3-7-13)23-12-19-17(21)14-8-4-5-9-15(14)18(19)22/h1-11H,12H2/b11-10+
InChIKeyNIJJDJGSTXBRTN-ZHACJKMWSA-N
XLogP2.50
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.50
H-Bond Donors ≤ 50
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 (1,3-dioxoisoindol-2-yl)methyl (E)-3-phenylprop-2-enoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl (E)-3-phenylprop-2-enoate (CID 950280) is (1,3-dioxoisoindol-2-yl)methyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)OCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl (E)-3-phenylprop-2-enoate?
The InChIKey is NIJJDJGSTXBRTN-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H13NO4/c20-16(11-10-13-6-2-1-3-7-13)23-12-19-17(21)14-8-4-5-9-15(14)18(19)22/h1-11H,12H2/b11-10+.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl (E)-3-phenylprop-2-enoate?
(1,3-dioxoisoindol-2-yl)methyl (E)-3-phenylprop-2-enoate has a molecular weight of 307.31 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 950280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).