4-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoic acid

C23H24N2O6 — CID 126261892

IUPAC4-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoic acid
SMILESCCCN1C(=O)N/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OCC)c2)C1=O
InChIInChI=1S/C23H24N2O6/c1-3-11-25-21(26)18(24-23(25)29)12-16-7-10-19(20(13-16)30-4-2)31-14-15-5-8-17(9-6-15)22(27)28/h5-10,12-13H,3-4,11,14H2,1-2H3,(H,24,29)(H,27,28)/b18-12+
InChIKeyZMBDOCPYVTWWLG-LDADJPATSA-N
MW424.45 g/mol
LogP3.67
Rot. Bonds9

About 4-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoic acid

4-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoic acid (PubChem CID 126261892) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is 4-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoic acid
PubChem CID126261892
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Name4-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoic acid
SMILESCCCN1C(=O)N/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OCC)c2)C1=O
InChIInChI=1S/C23H24N2O6/c1-3-11-25-21(26)18(24-23(25)29)12-16-7-10-19(20(13-16)30-4-2)31-14-15-5-8-17(9-6-15)22(27)28/h5-10,12-13H,3-4,11,14H2,1-2H3,(H,24,29)(H,27,28)/b18-12+
InChIKeyZMBDOCPYVTWWLG-LDADJPATSA-N
XLogP3.67
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-ethoxy-4-[(Z)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 92929224
(5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126257097
4-[[2-methoxy-4-[(E)-[1-(2-methoxy-2-oxoethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 6084401
(5E)-3-benzyl-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126212321
4-[[2,6-dibromo-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126235070
4-[[4-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 6254171
4-[[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126261434
3-benzyl-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 3879997
4-[[4-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 4036996
4-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-bromo-6-ethoxyphenoxy]methyl]benzoic acid
CID 126257170
4-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid
CID 126237112
4-[[2-ethoxy-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126073982

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoic acid (CID 126261892) is 4-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoic acid is CCCN1C(=O)N/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OCC)c2)C1=O.
What is the InChIKey of 4-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoic acid?
The InChIKey is ZMBDOCPYVTWWLG-LDADJPATSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-3-11-25-21(26)18(24-23(25)29)12-16-7-10-19(20(13-16)30-4-2)31-14-15-5-8-17(9-6-15)22(27)28/h5-10,12-13H,3-4,11,14H2,1-2H3,(H,24,29)(H,27,28)/b18-12+.
What are the key properties of 4-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoic acid?
4-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoic acid has a molecular weight of 424.45 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126261892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).