4-[[2-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoate

C24H16ClN2O5- — CID 6959041

IUPAC4-[[2-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoate
SMILESO=C([O-])c1ccc(COc2ccccc2/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1
InChIInChI=1S/C24H17ClN2O5/c25-18-5-3-6-19(13-18)27-22(28)20(26-24(27)31)12-17-4-1-2-7-21(17)32-14-15-8-10-16(11-9-15)23(29)30/h1-13H,14H2,(H,26,31)(H,29,30)/p-1/b20-12+
InChIKeyUYEWDPJAFUDTGQ-UDWIEESQSA-M
MW447.85 g/mol
LogP3.38
Rot. Bonds6

About 4-[[2-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoate

4-[[2-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoate (PubChem CID 6959041) has the molecular formula C24H16ClN2O5- and a molecular weight of 447.85 g/mol. Its IUPAC name is 4-[[2-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Name4-[[2-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoate
PubChem CID6959041
Molecular FormulaC24H16ClN2O5-
Molecular Weight447.85 g/mol
Exact Mass447.08
IUPAC Name4-[[2-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoate
SMILESO=C([O-])c1ccc(COc2ccccc2/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1
InChIInChI=1S/C24H17ClN2O5/c25-18-5-3-6-19(13-18)27-22(28)20(26-24(27)31)12-17-4-1-2-7-21(17)32-14-15-8-10-16(11-9-15)23(29)30/h1-13H,14H2,(H,26,31)(H,29,30)/p-1/b20-12+
InChIKeyUYEWDPJAFUDTGQ-UDWIEESQSA-M
XLogP3.38
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.85
LogP ≤ 53.38
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

3-(3-chlorophenyl)-5-[(2-ethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 4038187
(5E)-5-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-phenylimidazolidine-2,4-dione
CID 2301172
(5E)-5-[[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)imidazolidine-2,4-dione
CID 126103489
(5E)-5-[[5-bromo-2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-(3-chlorophenyl)imidazolidine-2,4-dione
CID 126110024
(5E)-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)imidazolidine-2,4-dione
CID 126075797
4-[[4-chloro-2-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126072562
4-[[2-chloro-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126075091
2-[5-bromo-4-[(Z)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 2190358
(5E)-5-[(2-bromophenyl)methylidene]-3-(3-chlorophenyl)imidazolidine-2,4-dione
CID 126100863
(5E)-3-(3-chlorophenyl)-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]imidazolidine-2,4-dione
CID 126108509
4-[[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid
CID 126123251
(5E)-5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-(3-chlorophenyl)imidazolidine-2,4-dione
CID 126077301

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoate?
The IUPAC name of 4-[[2-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoate (CID 6959041) is 4-[[2-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoate.
What is the SMILES notation for 4-[[2-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoate?
The canonical SMILES for 4-[[2-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoate is O=C([O-])c1ccc(COc2ccccc2/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1.
What is the InChIKey of 4-[[2-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoate?
The InChIKey is UYEWDPJAFUDTGQ-UDWIEESQSA-M. The full InChI is InChI=1S/C24H17ClN2O5/c25-18-5-3-6-19(13-18)27-22(28)20(26-24(27)31)12-17-4-1-2-7-21(17)32-14-15-8-10-16(11-9-15)23(29)30/h1-13H,14H2,(H,26,31)(H,29,30)/p-1/b20-12+.
What are the key properties of 4-[[2-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoate?
4-[[2-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoate has a molecular weight of 447.85 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 6959041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).