4-[[4-[(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoate

C20H17N2O5- — CID 5066560

IUPAC4-[[4-[(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoate
SMILESCCN1C(=O)NC(=Cc2ccc(OCc3ccc(C(=O)[O-])cc3)cc2)C1=O
InChIInChI=1S/C20H18N2O5/c1-2-22-18(23)17(21-20(22)26)11-13-5-9-16(10-6-13)27-12-14-3-7-15(8-4-14)19(24)25/h3-11H,2,12H2,1H3,(H,21,26)(H,24,25)/p-1
InChIKeyYELBVIBPDVQALK-UHFFFAOYSA-M
MW365.37 g/mol
LogP1.54
Rot. Bonds6

About 4-[[4-[(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoate

4-[[4-[(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoate (PubChem CID 5066560) has the molecular formula C20H17N2O5- and a molecular weight of 365.37 g/mol. Its IUPAC name is 4-[[4-[(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Name4-[[4-[(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoate
PubChem CID5066560
Molecular FormulaC20H17N2O5-
Molecular Weight365.37 g/mol
Exact Mass365.11
IUPAC Name4-[[4-[(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoate
SMILESCCN1C(=O)NC(=Cc2ccc(OCc3ccc(C(=O)[O-])cc3)cc2)C1=O
InChIInChI=1S/C20H18N2O5/c1-2-22-18(23)17(21-20(22)26)11-13-5-9-16(10-6-13)27-12-14-3-7-15(8-4-14)19(24)25/h3-11H,2,12H2,1H3,(H,21,26)(H,24,25)/p-1
InChIKeyYELBVIBPDVQALK-UHFFFAOYSA-M
XLogP1.54
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 51.54
H-Bond Donors ≤ 51
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

(5E)-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-propylimidazolidine-2,4-dione
CID 126234865
methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 126251500
4-[(E)-[1-(carboxylatomethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate
CID 7457869
(5Z)-3-ethyl-5-[(4-hydroxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126554488
4-[[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126236197
(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126243860
4-[[4-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 2293196
4-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126261892
(5E)-3-[(4-chlorophenyl)methyl]-5-[(4-phenylmethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 6383605
(5E)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-propylimidazolidine-2,4-dione
CID 126241559
(5E)-3-ethyl-5-[[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126179288
(5E)-3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3-iodophenyl]methylidene]imidazolidine-2,4-dione
CID 126227626

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoate?
The IUPAC name of 4-[[4-[(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoate (CID 5066560) is 4-[[4-[(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoate.
What is the SMILES notation for 4-[[4-[(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoate?
The canonical SMILES for 4-[[4-[(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoate is CCN1C(=O)NC(=Cc2ccc(OCc3ccc(C(=O)[O-])cc3)cc2)C1=O.
What is the InChIKey of 4-[[4-[(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoate?
The InChIKey is YELBVIBPDVQALK-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H18N2O5/c1-2-22-18(23)17(21-20(22)26)11-13-5-9-16(10-6-13)27-12-14-3-7-15(8-4-14)19(24)25/h3-11H,2,12H2,1H3,(H,21,26)(H,24,25)/p-1.
What are the key properties of 4-[[4-[(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoate?
4-[[4-[(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoate has a molecular weight of 365.37 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 5066560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).