2-chloro-5-[5-[[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid

C23H17ClN2O5 — CID 3604096

IUPAC2-chloro-5-[5-[[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCc1ccc(CN2C(=O)NC(=Cc3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C2=O)cc1
InChIInChI=1S/C23H17ClN2O5/c1-13-2-4-14(5-3-13)12-26-21(27)19(25-23(26)30)11-16-7-9-20(31-16)15-6-8-18(24)17(10-15)22(28)29/h2-11H,12H2,1H3,(H,25,30)(H,28,29)
InChIKeyZSOWBSGDNLGBBB-UHFFFAOYSA-N
MW436.85 g/mol
LogP4.70
Rot. Bonds5

About 2-chloro-5-[5-[[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid

2-chloro-5-[5-[[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 3604096) has the molecular formula C23H17ClN2O5 and a molecular weight of 436.85 g/mol. Its IUPAC name is 2-chloro-5-[5-[[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[5-[[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID3604096
Molecular FormulaC23H17ClN2O5
Molecular Weight436.85 g/mol
Exact Mass436.08
IUPAC Name2-chloro-5-[5-[[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCc1ccc(CN2C(=O)NC(=Cc3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C2=O)cc1
InChIInChI=1S/C23H17ClN2O5/c1-13-2-4-14(5-3-13)12-26-21(27)19(25-23(26)30)11-16-7-9-20(31-16)15-6-8-18(24)17(10-15)22(28)29/h2-11H,12H2,1H3,(H,25,30)(H,28,29)
InChIKeyZSOWBSGDNLGBBB-UHFFFAOYSA-N
XLogP4.70
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.85
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_G(7)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[5-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-chlorobenzoic acid
CID 126204116
4-chloro-3-[5-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 126229004
(5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126236673
2-chloro-4-[5-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 126025418
2-chloro-5-[5-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid
CID 4639444
4-[5-[(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid
CID 146482864
3-[5-[(Z)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 126248233
2-chloro-4-[5-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 1005332
5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-[(4-chlorophenyl)methyl]imidazolidine-2,4-dione
CID 5225466
(5Z)-3-benzyl-5-[(5-phenylfuran-2-yl)methylidene]imidazolidine-2,4-dione
CID 126203245
(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-[(3,4-dichlorophenyl)methyl]imidazolidine-2,4-dione
CID 126256000
4-[5-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzonitrile
CID 6521608

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[5-[[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid (CID 3604096) is 2-chloro-5-[5-[[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[5-[[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[5-[[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid is Cc1ccc(CN2C(=O)NC(=Cc3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C2=O)cc1.
What is the InChIKey of 2-chloro-5-[5-[[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is ZSOWBSGDNLGBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O5/c1-13-2-4-14(5-3-13)12-26-21(27)19(25-23(26)30)11-16-7-9-20(31-16)15-6-8-18(24)17(10-15)22(28)29/h2-11H,12H2,1H3,(H,25,30)(H,28,29).
What are the key properties of 2-chloro-5-[5-[[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?
2-chloro-5-[5-[[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 436.85 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[5-[[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 3604096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).