4-[[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoate

C20H17N2O6- — CID 7371539

IUPAC4-[[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoate
SMILESCCOc1cc(/C=C2/NC(=O)NC2=O)ccc1OCc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C20H18N2O6/c1-2-27-17-10-13(9-15-18(23)22-20(26)21-15)5-8-16(17)28-11-12-3-6-14(7-4-12)19(24)25/h3-10H,2,11H2,1H3,(H,24,25)(H2,21,22,23,26)/p-1/b15-9+
InChIKeyMZVADKMZIYEOBN-OQLLNIDSSA-M
MW381.36 g/mol
LogP1.21
Rot. Bonds7

About 4-[[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoate

4-[[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoate (PubChem CID 7371539) has the molecular formula C20H17N2O6- and a molecular weight of 381.36 g/mol. Its IUPAC name is 4-[[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoate.

Molecular Properties

Compound Name4-[[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoate
PubChem CID7371539
Molecular FormulaC20H17N2O6-
Molecular Weight381.36 g/mol
Exact Mass381.11
IUPAC Name4-[[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoate
SMILESCCOc1cc(/C=C2/NC(=O)NC2=O)ccc1OCc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C20H18N2O6/c1-2-27-17-10-13(9-15-18(23)22-20(26)21-15)5-8-16(17)28-11-12-3-6-14(7-4-12)19(24)25/h3-10H,2,11H2,1H3,(H,24,25)(H2,21,22,23,26)/p-1/b15-9+
InChIKeyMZVADKMZIYEOBN-OQLLNIDSSA-M
XLogP1.21
TPSA116.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

4-[(2-ethoxy-4-formylphenoxy)methyl]benzoate
CID 4745695
2-[4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetamide
CID 697071
(2R)-2-[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]propanoic acid
CID 1121557
2-[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]propanoic acid
CID 2913352
4-[[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 1334608
2-[2-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate
CID 2276048
4-[[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 6979977
(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]imidazolidine-2,4-dione
CID 2284957
4-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126261892
(5E)-5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 1319896
4-[[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 2913811
5-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylidene]imidazolidine-2,4-dione
CID 5099925

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoate?
The IUPAC name of 4-[[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoate (CID 7371539) is 4-[[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoate.
What is the SMILES notation for 4-[[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoate?
The canonical SMILES for 4-[[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoate is CCOc1cc(/C=C2/NC(=O)NC2=O)ccc1OCc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoate?
The InChIKey is MZVADKMZIYEOBN-OQLLNIDSSA-M. The full InChI is InChI=1S/C20H18N2O6/c1-2-27-17-10-13(9-15-18(23)22-20(26)21-15)5-8-16(17)28-11-12-3-6-14(7-4-12)19(24)25/h3-10H,2,11H2,1H3,(H,24,25)(H2,21,22,23,26)/p-1/b15-9+.
What are the key properties of 4-[[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoate?
4-[[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoate has a molecular weight of 381.36 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoate is sourced from PubChem (CID 7371539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).