3-[[2-chloro-4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid

C24H17ClN2O5 — CID 988624

IUPAC3-[[2-chloro-4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccc(C=C3NC(=O)N(c4ccccc4)C3=O)cc2Cl)c1
InChIInChI=1S/C24H17ClN2O5/c25-19-12-15(9-10-21(19)32-14-16-5-4-6-17(11-16)23(29)30)13-20-22(28)27(24(31)26-20)18-7-2-1-3-8-18/h1-13H,14H2,(H,26,31)(H,29,30)
InChIKeyBYSFXKVTWFYQEO-UHFFFAOYSA-N
MW448.86 g/mol
LogP4.71
Rot. Bonds6

About 3-[[2-chloro-4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid

3-[[2-chloro-4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid (PubChem CID 988624) has the molecular formula C24H17ClN2O5 and a molecular weight of 448.86 g/mol. Its IUPAC name is 3-[[2-chloro-4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-chloro-4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
PubChem CID988624
Molecular FormulaC24H17ClN2O5
Molecular Weight448.86 g/mol
Exact Mass448.08
IUPAC Name3-[[2-chloro-4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccc(C=C3NC(=O)N(c4ccccc4)C3=O)cc2Cl)c1
InChIInChI=1S/C24H17ClN2O5/c25-19-12-15(9-10-21(19)32-14-16-5-4-6-17(11-16)23(29)30)13-20-22(28)27(24(31)26-20)18-7-2-1-3-8-18/h1-13H,14H2,(H,26,31)(H,29,30)
InChIKeyBYSFXKVTWFYQEO-UHFFFAOYSA-N
XLogP4.71
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.86
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chlorophenoxy]methyl]benzoic acid
CID 126250260
3-[[4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 3919260
3-[[2-chloro-4-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126023126
3-[(2-chloro-4-formylphenoxy)methyl]benzoic acid
CID 883624
3-[[2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate
CID 2292603
4-[[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid
CID 126236856
3-[[2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126074836
(5E)-5-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-phenylimidazolidine-2,4-dione
CID 2301172
3-[[2-chloro-6-methoxy-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126199192
(5E)-5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-phenylimidazolidine-2,4-dione
CID 126024584
3-[[2-bromo-4-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126256539
3-[[2-chloro-4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126098780

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[2-chloro-4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid (CID 988624) is 3-[[2-chloro-4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-chloro-4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[2-chloro-4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid is O=C(O)c1cccc(COc2ccc(C=C3NC(=O)N(c4ccccc4)C3=O)cc2Cl)c1.
What is the InChIKey of 3-[[2-chloro-4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid?
The InChIKey is BYSFXKVTWFYQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O5/c25-19-12-15(9-10-21(19)32-14-16-5-4-6-17(11-16)23(29)30)13-20-22(28)27(24(31)26-20)18-7-2-1-3-8-18/h1-13H,14H2,(H,26,31)(H,29,30).
What are the key properties of 3-[[2-chloro-4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid?
3-[[2-chloro-4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid has a molecular weight of 448.86 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 988624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).