2-[(2E,4Z)-6-hydroxyhexa-2,4-dien-3-yl]-5-[(E)-prop-1-enoxy]isoindole-1,3-dione

C17H17NO4 — CID 143556330

IUPAC2-[(2E,4Z)-6-hydroxyhexa-2,4-dien-3-yl]-5-[(E)-prop-1-enoxy]isoindole-1,3-dione
SMILESC/C=C/Oc1ccc2c(c1)C(=O)N(C(/C=C\CO)=C/C)C2=O
InChIInChI=1S/C17H17NO4/c1-3-10-22-13-7-8-14-15(11-13)17(21)18(16(14)20)12(4-2)6-5-9-19/h3-8,10-11,19H,9H2,1-2H3/b6-5-,10-3+,12-4+
InChIKeyMSHOPNYSMNQCSS-RPCJKOEUSA-N
MW299.33 g/mol
LogP2.65
Rot. Bonds5

About 2-[(2E,4Z)-6-hydroxyhexa-2,4-dien-3-yl]-5-[(E)-prop-1-enoxy]isoindole-1,3-dione

2-[(2E,4Z)-6-hydroxyhexa-2,4-dien-3-yl]-5-[(E)-prop-1-enoxy]isoindole-1,3-dione (PubChem CID 143556330) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-[(2E,4Z)-6-hydroxyhexa-2,4-dien-3-yl]-5-[(E)-prop-1-enoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2E,4Z)-6-hydroxyhexa-2,4-dien-3-yl]-5-[(E)-prop-1-enoxy]isoindole-1,3-dione
PubChem CID143556330
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name2-[(2E,4Z)-6-hydroxyhexa-2,4-dien-3-yl]-5-[(E)-prop-1-enoxy]isoindole-1,3-dione
SMILESC/C=C/Oc1ccc2c(c1)C(=O)N(C(/C=C\CO)=C/C)C2=O
InChIInChI=1S/C17H17NO4/c1-3-10-22-13-7-8-14-15(11-13)17(21)18(16(14)20)12(4-2)6-5-9-19/h3-8,10-11,19H,9H2,1-2H3/b6-5-,10-3+,12-4+
InChIKeyMSHOPNYSMNQCSS-RPCJKOEUSA-N
XLogP2.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[(2E,4Z)-6-hydroxyhexa-2,4-dien-3-yl]-5-[(E)-prop-1-enoxy]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4Z)-6-hydroxyhexa-2,4-dien-3-yl]-5-[(E)-prop-1-enoxy]isoindole-1,3-dione?
The IUPAC name of 2-[(2E,4Z)-6-hydroxyhexa-2,4-dien-3-yl]-5-[(E)-prop-1-enoxy]isoindole-1,3-dione (CID 143556330) is 2-[(2E,4Z)-6-hydroxyhexa-2,4-dien-3-yl]-5-[(E)-prop-1-enoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2E,4Z)-6-hydroxyhexa-2,4-dien-3-yl]-5-[(E)-prop-1-enoxy]isoindole-1,3-dione?
The canonical SMILES for 2-[(2E,4Z)-6-hydroxyhexa-2,4-dien-3-yl]-5-[(E)-prop-1-enoxy]isoindole-1,3-dione is C/C=C/Oc1ccc2c(c1)C(=O)N(C(/C=C\CO)=C/C)C2=O.
What is the InChIKey of 2-[(2E,4Z)-6-hydroxyhexa-2,4-dien-3-yl]-5-[(E)-prop-1-enoxy]isoindole-1,3-dione?
The InChIKey is MSHOPNYSMNQCSS-RPCJKOEUSA-N. The full InChI is InChI=1S/C17H17NO4/c1-3-10-22-13-7-8-14-15(11-13)17(21)18(16(14)20)12(4-2)6-5-9-19/h3-8,10-11,19H,9H2,1-2H3/b6-5-,10-3+,12-4+.
What are the key properties of 2-[(2E,4Z)-6-hydroxyhexa-2,4-dien-3-yl]-5-[(E)-prop-1-enoxy]isoindole-1,3-dione?
2-[(2E,4Z)-6-hydroxyhexa-2,4-dien-3-yl]-5-[(E)-prop-1-enoxy]isoindole-1,3-dione has a molecular weight of 299.33 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4Z)-6-hydroxyhexa-2,4-dien-3-yl]-5-[(E)-prop-1-enoxy]isoindole-1,3-dione is sourced from PubChem (CID 143556330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).