4-chloro-3-[5-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid

C23H17ClN2O5 — CID 126229004

IUPAC4-chloro-3-[5-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCc1ccc(CN2C(=O)N/C(=C/c3ccc(-c4cc(C(=O)O)ccc4Cl)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)17-10-15(22(28)29)6-8-18(17)24/h2-11H,12H2,1H3,(H,25,30)(H,28,29)/b19-11+
InChIKeyXNROAGBBMVGCKK-YBFXNURJSA-N
MW436.85 g/mol
LogP4.70
Rot. Bonds5

About 4-chloro-3-[5-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid

4-chloro-3-[5-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 126229004) has the molecular formula C23H17ClN2O5 and a molecular weight of 436.85 g/mol. Its IUPAC name is 4-chloro-3-[5-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[5-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID126229004
Molecular FormulaC23H17ClN2O5
Molecular Weight436.85 g/mol
Exact Mass436.08
IUPAC Name4-chloro-3-[5-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCc1ccc(CN2C(=O)N/C(=C/c3ccc(-c4cc(C(=O)O)ccc4Cl)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)17-10-15(22(28)29)6-8-18(17)24/h2-11H,12H2,1H3,(H,25,30)(H,28,29)/b19-11+
InChIKeyXNROAGBBMVGCKK-YBFXNURJSA-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

2-chloro-5-[5-[[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 3604096
4-[5-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-3-methylbenzoic acid
CID 7325155
4-chloro-3-[5-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 1308766
4-chloro-3-[5-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 7341547
4-[5-[(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid
CID 146482864
(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-[(3,4-dichlorophenyl)methyl]imidazolidine-2,4-dione
CID 126256000
(5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126236673
4-methyl-3-[5-[[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 5042735
3-[5-[(Z)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 126248233
4-[5-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-chlorobenzoic acid
CID 126204116
(5E)-5-[(5-bromofuran-2-yl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126244506
4-[[2,6-dichloro-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126227150

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-chloro-3-[5-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid (CID 126229004) is 4-chloro-3-[5-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[5-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-chloro-3-[5-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid is Cc1ccc(CN2C(=O)N/C(=C/c3ccc(-c4cc(C(=O)O)ccc4Cl)o3)C2=O)cc1.
What is the InChIKey of 4-chloro-3-[5-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is XNROAGBBMVGCKK-YBFXNURJSA-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)17-10-15(22(28)29)6-8-18(17)24/h2-11H,12H2,1H3,(H,25,30)(H,28,29)/b19-11+.
What are the key properties of 4-chloro-3-[5-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?
4-chloro-3-[5-[(E)-[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 4-chloro-3-[5-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126229004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).