4-[[4-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid

C26H21ClN2O6 — CID 6254171

IUPAC4-[[4-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(/C=C2/NC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H21ClN2O6/c1-34-23-13-18(6-11-22(23)35-15-17-2-7-19(8-3-17)25(31)32)12-21-24(30)29(26(33)28-21)14-16-4-9-20(27)10-5-16/h2-13H,14-15H2,1H3,(H,28,33)(H,31,32)/b21-12+
InChIKeyKCXACNKMUNSWAY-CIAFOILYSA-N
MW492.92 g/mol
LogP4.72
Rot. Bonds8

About 4-[[4-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid

4-[[4-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid (PubChem CID 6254171) has the molecular formula C26H21ClN2O6 and a molecular weight of 492.92 g/mol. Its IUPAC name is 4-[[4-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
PubChem CID6254171
Molecular FormulaC26H21ClN2O6
Molecular Weight492.92 g/mol
Exact Mass492.11
IUPAC Name4-[[4-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(/C=C2/NC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H21ClN2O6/c1-34-23-13-18(6-11-22(23)35-15-17-2-7-19(8-3-17)25(31)32)12-21-24(30)29(26(33)28-21)14-16-4-9-20(27)10-5-16/h2-13H,14-15H2,1H3,(H,28,33)(H,31,32)/b21-12+
InChIKeyKCXACNKMUNSWAY-CIAFOILYSA-N
XLogP4.72
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.92
LogP ≤ 54.72
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

3-benzyl-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]imidazolidine-2,4-dione
CID 4076719
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126246397
4-[[4-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 4036996
4-[[2-methoxy-4-[(E)-[1-(2-methoxy-2-oxoethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 6084401
methyl 2-[4-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 22779333
methyl 5-[[4-[[1-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 3932691
4-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126261892
(5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126020712
4-[[2-ethoxy-4-[(Z)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 92929224
(5E)-3-benzyl-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]imidazolidine-2,4-dione
CID 126212656
4-[[4-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 2879399
5-[[2-methoxy-4-[[1-[(4-nitrophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 3930008

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid (CID 6254171) is 4-[[4-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid is COc1cc(/C=C2/NC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is KCXACNKMUNSWAY-CIAFOILYSA-N. The full InChI is InChI=1S/C26H21ClN2O6/c1-34-23-13-18(6-11-22(23)35-15-17-2-7-19(8-3-17)25(31)32)12-21-24(30)29(26(33)28-21)14-16-4-9-20(27)10-5-16/h2-13H,14-15H2,1H3,(H,28,33)(H,31,32)/b21-12+.
What are the key properties of 4-[[4-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid?
4-[[4-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 492.92 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 6254171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).