(4E,5Z,7Z)-3-(1,3-dioxobenzo[e]isoindol-2-yl)-8-ethoxy-4-ethylidene-7-methoxyocta-5,7-dienenitrile

C25H24N2O4 — CID 143127663

IUPAC(4E,5Z,7Z)-3-(1,3-dioxobenzo[e]isoindol-2-yl)-8-ethoxy-4-ethylidene-7-methoxyocta-5,7-dienenitrile
SMILESC/C=C(\C=C/C(=C/OCC)OC)C(CC#N)N1C(=O)c2ccc3ccccc3c2C1=O
InChIInChI=1S/C25H24N2O4/c1-4-17(10-12-19(30-3)16-31-5-2)22(14-15-26)27-24(28)21-13-11-18-8-6-7-9-20(18)23(21)25(27)29/h4,6-13,16,22H,5,14H2,1-3H3/b12-10-,17-4+,19-16-
InChIKeyKJEIUQRPSQMVEL-UTUDWSFHSA-N
MW416.48 g/mol
LogP4.74
Rot. Bonds8

About (4E,5Z,7Z)-3-(1,3-dioxobenzo[e]isoindol-2-yl)-8-ethoxy-4-ethylidene-7-methoxyocta-5,7-dienenitrile

(4E,5Z,7Z)-3-(1,3-dioxobenzo[e]isoindol-2-yl)-8-ethoxy-4-ethylidene-7-methoxyocta-5,7-dienenitrile (PubChem CID 143127663) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is (4E,5Z,7Z)-3-(1,3-dioxobenzo[e]isoindol-2-yl)-8-ethoxy-4-ethylidene-7-methoxyocta-5,7-dienenitrile.

Molecular Properties

Compound Name(4E,5Z,7Z)-3-(1,3-dioxobenzo[e]isoindol-2-yl)-8-ethoxy-4-ethylidene-7-methoxyocta-5,7-dienenitrile
PubChem CID143127663
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name(4E,5Z,7Z)-3-(1,3-dioxobenzo[e]isoindol-2-yl)-8-ethoxy-4-ethylidene-7-methoxyocta-5,7-dienenitrile
SMILESC/C=C(\C=C/C(=C/OCC)OC)C(CC#N)N1C(=O)c2ccc3ccccc3c2C1=O
InChIInChI=1S/C25H24N2O4/c1-4-17(10-12-19(30-3)16-31-5-2)22(14-15-26)27-24(28)21-13-11-18-8-6-7-9-20(18)23(21)25(27)29/h4,6-13,16,22H,5,14H2,1-3H3/b12-10-,17-4+,19-16-
InChIKeyKJEIUQRPSQMVEL-UTUDWSFHSA-N
XLogP4.74
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4E,5Z,7Z)-3-(1,3-dioxobenzo[e]isoindol-2-yl)-8-ethoxy-4-ethylidene-7-methoxyocta-5,7-dienenitrile 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 (4E,5Z,7Z)-3-(1,3-dioxobenzo[e]isoindol-2-yl)-8-ethoxy-4-ethylidene-7-methoxyocta-5,7-dienenitrile?
The IUPAC name of (4E,5Z,7Z)-3-(1,3-dioxobenzo[e]isoindol-2-yl)-8-ethoxy-4-ethylidene-7-methoxyocta-5,7-dienenitrile (CID 143127663) is (4E,5Z,7Z)-3-(1,3-dioxobenzo[e]isoindol-2-yl)-8-ethoxy-4-ethylidene-7-methoxyocta-5,7-dienenitrile.
What is the SMILES notation for (4E,5Z,7Z)-3-(1,3-dioxobenzo[e]isoindol-2-yl)-8-ethoxy-4-ethylidene-7-methoxyocta-5,7-dienenitrile?
The canonical SMILES for (4E,5Z,7Z)-3-(1,3-dioxobenzo[e]isoindol-2-yl)-8-ethoxy-4-ethylidene-7-methoxyocta-5,7-dienenitrile is C/C=C(\C=C/C(=C/OCC)OC)C(CC#N)N1C(=O)c2ccc3ccccc3c2C1=O.
What is the InChIKey of (4E,5Z,7Z)-3-(1,3-dioxobenzo[e]isoindol-2-yl)-8-ethoxy-4-ethylidene-7-methoxyocta-5,7-dienenitrile?
The InChIKey is KJEIUQRPSQMVEL-UTUDWSFHSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-4-17(10-12-19(30-3)16-31-5-2)22(14-15-26)27-24(28)21-13-11-18-8-6-7-9-20(18)23(21)25(27)29/h4,6-13,16,22H,5,14H2,1-3H3/b12-10-,17-4+,19-16-.
What are the key properties of (4E,5Z,7Z)-3-(1,3-dioxobenzo[e]isoindol-2-yl)-8-ethoxy-4-ethylidene-7-methoxyocta-5,7-dienenitrile?
(4E,5Z,7Z)-3-(1,3-dioxobenzo[e]isoindol-2-yl)-8-ethoxy-4-ethylidene-7-methoxyocta-5,7-dienenitrile has a molecular weight of 416.48 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5Z,7Z)-3-(1,3-dioxobenzo[e]isoindol-2-yl)-8-ethoxy-4-ethylidene-7-methoxyocta-5,7-dienenitrile is sourced from PubChem (CID 143127663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).