4-methyl-3-[5-[[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid

C25H21N3O6 — CID 5042735

IUPAC4-methyl-3-[5-[[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCc1ccc(NC(=O)CN2C(=O)NC(=Cc3ccc(-c4cc(C(=O)O)ccc4C)o3)C2=O)cc1
InChIInChI=1S/C25H21N3O6/c1-14-3-7-17(8-4-14)26-22(29)13-28-23(30)20(27-25(28)33)12-18-9-10-21(34-18)19-11-16(24(31)32)6-5-15(19)2/h3-12H,13H2,1-2H3,(H,26,29)(H,27,33)(H,31,32)
InChIKeyFOVLHAGNRXBHSV-UHFFFAOYSA-N
MW459.46 g/mol
LogP3.79
Rot. Bonds6

About 4-methyl-3-[5-[[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid

4-methyl-3-[5-[[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 5042735) has the molecular formula C25H21N3O6 and a molecular weight of 459.46 g/mol. Its IUPAC name is 4-methyl-3-[5-[[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[5-[[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID5042735
Molecular FormulaC25H21N3O6
Molecular Weight459.46 g/mol
Exact Mass459.14
IUPAC Name4-methyl-3-[5-[[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCc1ccc(NC(=O)CN2C(=O)NC(=Cc3ccc(-c4cc(C(=O)O)ccc4C)o3)C2=O)cc1
InChIInChI=1S/C25H21N3O6/c1-14-3-7-17(8-4-14)26-22(29)13-28-23(30)20(27-25(28)33)12-18-9-10-21(34-18)19-11-16(24(31)32)6-5-15(19)2/h3-12H,13H2,1-2H3,(H,26,29)(H,27,33)(H,31,32)
InChIKeyFOVLHAGNRXBHSV-UHFFFAOYSA-N
XLogP3.79
TPSA128.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze 4-methyl-3-[5-[[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-3-[5-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 126111574
2-[(4E)-4-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 2301163
3-methyl-4-[5-[[1-[2-(2-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 3618111
2-chloro-4-[5-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 126025418
3-[5-[(Z)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid
CID 1232170
methyl 3-[5-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-4-methylbenzoate
CID 126219256
4-chloro-3-[5-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 126229004
4-[5-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-3-methylbenzoic acid
CID 7325155
2-[4-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 3795061
N-(3-methylphenyl)-2-[(4Z)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 126113515
3-[5-[(Z)-[3-[2-(4-chloro-3-ethoxycarbonylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid
CID 126166006
N-(4-methylphenyl)-2-[(4Z)-4-[(2-methylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 19256101

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[5-[[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-methyl-3-[5-[[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid (CID 5042735) is 4-methyl-3-[5-[[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-methyl-3-[5-[[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-methyl-3-[5-[[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid is Cc1ccc(NC(=O)CN2C(=O)NC(=Cc3ccc(-c4cc(C(=O)O)ccc4C)o3)C2=O)cc1.
What is the InChIKey of 4-methyl-3-[5-[[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is FOVLHAGNRXBHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O6/c1-14-3-7-17(8-4-14)26-22(29)13-28-23(30)20(27-25(28)33)12-18-9-10-21(34-18)19-11-16(24(31)32)6-5-15(19)2/h3-12H,13H2,1-2H3,(H,26,29)(H,27,33)(H,31,32).
What are the key properties of 4-methyl-3-[5-[[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?
4-methyl-3-[5-[[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 459.46 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[5-[[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 5042735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).