4-[[2-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid

C25H26N2O6 — CID 11839301

IUPAC4-[[2-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid
SMILESC=CCc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H26N2O6/c1-4-7-19-12-17(13-20-23(28)27(5-2)25(31)26-20)14-21(32-6-3)22(19)33-15-16-8-10-18(11-9-16)24(29)30/h4,8-14H,1,5-7,15H2,2-3H3,(H,26,31)(H,29,30)/b20-13+
InChIKeyVXCVAVSWQGYCGY-DEDYPNTBSA-N
MW450.49 g/mol
LogP4.00
Rot. Bonds10

About 4-[[2-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid

4-[[2-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid (PubChem CID 11839301) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is 4-[[2-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid
PubChem CID11839301
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Name4-[[2-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid
SMILESC=CCc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H26N2O6/c1-4-7-19-12-17(13-20-23(28)27(5-2)25(31)26-20)14-21(32-6-3)22(19)33-15-16-8-10-18(11-9-16)24(29)30/h4,8-14H,1,5-7,15H2,2-3H3,(H,26,31)(H,29,30)/b20-13+
InChIKeyVXCVAVSWQGYCGY-DEDYPNTBSA-N
XLogP4.00
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[2-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid 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 4-[[2-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid (CID 11839301) is 4-[[2-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid is C=CCc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid?
The InChIKey is VXCVAVSWQGYCGY-DEDYPNTBSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-4-7-19-12-17(13-20-23(28)27(5-2)25(31)26-20)14-21(32-6-3)22(19)33-15-16-8-10-18(11-9-16)24(29)30/h4,8-14H,1,5-7,15H2,2-3H3,(H,26,31)(H,29,30)/b20-13+.
What are the key properties of 4-[[2-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid?
4-[[2-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid has a molecular weight of 450.49 g/mol, XLogP of 4.00, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid is sourced from PubChem (CID 11839301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).