4-amino-2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]isoindole-1,3-dione

C20H18N2O6 — CID 2366077

IUPAC4-amino-2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]isoindole-1,3-dione
SMILESCOc1cc(/C=C/C(=O)N2C(=O)c3cccc(N)c3C2=O)cc(OC)c1OC
InChIInChI=1S/C20H18N2O6/c1-26-14-9-11(10-15(27-2)18(14)28-3)7-8-16(23)22-19(24)12-5-4-6-13(21)17(12)20(22)25/h4-10H,21H2,1-3H3/b8-7+
InChIKeyIATPLCFUUFVFTE-BQYQJAHWSA-N
MW382.37 g/mol
LogP2.13
Rot. Bonds5

About 4-amino-2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]isoindole-1,3-dione

4-amino-2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]isoindole-1,3-dione (PubChem CID 2366077) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is 4-amino-2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-amino-2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]isoindole-1,3-dione
PubChem CID2366077
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Name4-amino-2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]isoindole-1,3-dione
SMILESCOc1cc(/C=C/C(=O)N2C(=O)c3cccc(N)c3C2=O)cc(OC)c1OC
InChIInChI=1S/C20H18N2O6/c1-26-14-9-11(10-15(27-2)18(14)28-3)7-8-16(23)22-19(24)12-5-4-6-13(21)17(12)20(22)25/h4-10H,21H2,1-3H3/b8-7+
InChIKeyIATPLCFUUFVFTE-BQYQJAHWSA-N
XLogP2.13
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 4-amino-2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]isoindole-1,3-dione?
The IUPAC name of 4-amino-2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]isoindole-1,3-dione (CID 2366077) is 4-amino-2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]isoindole-1,3-dione.
What is the SMILES notation for 4-amino-2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]isoindole-1,3-dione?
The canonical SMILES for 4-amino-2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]isoindole-1,3-dione is COc1cc(/C=C/C(=O)N2C(=O)c3cccc(N)c3C2=O)cc(OC)c1OC.
What is the InChIKey of 4-amino-2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]isoindole-1,3-dione?
The InChIKey is IATPLCFUUFVFTE-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H18N2O6/c1-26-14-9-11(10-15(27-2)18(14)28-3)7-8-16(23)22-19(24)12-5-4-6-13(21)17(12)20(22)25/h4-10H,21H2,1-3H3/b8-7+.
What are the key properties of 4-amino-2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]isoindole-1,3-dione?
4-amino-2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]isoindole-1,3-dione has a molecular weight of 382.37 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]isoindole-1,3-dione is sourced from PubChem (CID 2366077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).