3-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chlorophenoxy]methyl]benzoic acid

C25H19ClN2O5 — CID 126250260

IUPAC3-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chlorophenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccc(/C=C3/NC(=O)N(Cc4ccccc4)C3=O)cc2Cl)c1
InChIInChI=1S/C25H19ClN2O5/c26-20-12-17(9-10-22(20)33-15-18-7-4-8-19(11-18)24(30)31)13-21-23(29)28(25(32)27-21)14-16-5-2-1-3-6-16/h1-13H,14-15H2,(H,27,32)(H,30,31)/b21-13+
InChIKeyXGZRKKCMWQIORW-FYJGNVAPSA-N
MW462.89 g/mol
LogP4.71
Rot. Bonds7

About 3-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chlorophenoxy]methyl]benzoic acid

3-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chlorophenoxy]methyl]benzoic acid (PubChem CID 126250260) has the molecular formula C25H19ClN2O5 and a molecular weight of 462.89 g/mol. Its IUPAC name is 3-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chlorophenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chlorophenoxy]methyl]benzoic acid
PubChem CID126250260
Molecular FormulaC25H19ClN2O5
Molecular Weight462.89 g/mol
Exact Mass462.10
IUPAC Name3-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chlorophenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccc(/C=C3/NC(=O)N(Cc4ccccc4)C3=O)cc2Cl)c1
InChIInChI=1S/C25H19ClN2O5/c26-20-12-17(9-10-22(20)33-15-18-7-4-8-19(11-18)24(30)31)13-21-23(29)28(25(32)27-21)14-16-5-2-1-3-6-16/h1-13H,14-15H2,(H,27,32)(H,30,31)/b21-13+
InChIKeyXGZRKKCMWQIORW-FYJGNVAPSA-N
XLogP4.71
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.89
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-[[2-chloro-4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 988624
3-[[2-bromo-4-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126256539
3-benzyl-5-[(3-chloro-4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 4084865
(5E)-3-benzyl-5-[(3-chloro-4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 6006049
(5E)-3-benzyl-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126240929
3-[(2-chloro-4-formylphenoxy)methyl]benzoic acid
CID 883624
3-[[4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 3919260
(5Z)-3-benzyl-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]imidazolidine-2,4-dione
CID 126021869
(5E)-3-benzyl-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126212321
4-[[4-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 6254171
3-[[2-chloro-4-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126023126
3-benzyl-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]imidazolidine-2,4-dione
CID 4076719

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chlorophenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chlorophenoxy]methyl]benzoic acid (CID 126250260) is 3-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chlorophenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chlorophenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chlorophenoxy]methyl]benzoic acid is O=C(O)c1cccc(COc2ccc(/C=C3/NC(=O)N(Cc4ccccc4)C3=O)cc2Cl)c1.
What is the InChIKey of 3-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chlorophenoxy]methyl]benzoic acid?
The InChIKey is XGZRKKCMWQIORW-FYJGNVAPSA-N. The full InChI is InChI=1S/C25H19ClN2O5/c26-20-12-17(9-10-22(20)33-15-18-7-4-8-19(11-18)24(30)31)13-21-23(29)28(25(32)27-21)14-16-5-2-1-3-6-16/h1-13H,14-15H2,(H,27,32)(H,30,31)/b21-13+.
What are the key properties of 3-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chlorophenoxy]methyl]benzoic acid?
3-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chlorophenoxy]methyl]benzoic acid has a molecular weight of 462.89 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chlorophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126250260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).