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

C25H21N3O6 — CID 3618111

IUPAC3-methyl-4-[5-[[1-[2-(2-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCc1ccccc1NC(=O)CN1C(=O)NC(=Cc2ccc(-c3ccc(C(=O)O)cc3C)o2)C1=O
InChIInChI=1S/C25H21N3O6/c1-14-5-3-4-6-19(14)26-22(29)13-28-23(30)20(27-25(28)33)12-17-8-10-21(34-17)18-9-7-16(24(31)32)11-15(18)2/h3-12H,13H2,1-2H3,(H,26,29)(H,27,33)(H,31,32)
InChIKeyLQLVXCKKXCVOFQ-UHFFFAOYSA-N
MW459.46 g/mol
LogP3.79
Rot. Bonds6

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

3-methyl-4-[5-[[1-[2-(2-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 3618111) has the molecular formula C25H21N3O6 and a molecular weight of 459.46 g/mol. Its IUPAC name is 3-methyl-4-[5-[[1-[2-(2-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[5-[[1-[2-(2-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID3618111
Molecular FormulaC25H21N3O6
Molecular Weight459.46 g/mol
Exact Mass459.14
IUPAC Name3-methyl-4-[5-[[1-[2-(2-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCc1ccccc1NC(=O)CN1C(=O)NC(=Cc2ccc(-c3ccc(C(=O)O)cc3C)o2)C1=O
InChIInChI=1S/C25H21N3O6/c1-14-5-3-4-6-19(14)26-22(29)13-28-23(30)20(27-25(28)33)12-17-8-10-21(34-17)18-9-7-16(24(31)32)11-15(18)2/h3-12H,13H2,1-2H3,(H,26,29)(H,27,33)(H,31,32)
InChIKeyLQLVXCKKXCVOFQ-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': '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]-3-methylbenzoic acid
CID 7325155
4-methyl-3-[5-[[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 5042735
4-methyl-3-[5-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 126111574
methyl 3-[5-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-4-methylbenzoate
CID 126219256
4-[5-[(Z)-[3-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid
CID 126362519
4-chloro-3-[5-[[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 1232123
2-[(4Z)-4-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126246679
2-[5-[(Z)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126214889
4-[5-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]furan-2-yl]-3-methylbenzoate
CID 6959053
N-(2-methylphenyl)-2-[(4E)-4-[(1-methylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 50853662
2-[(4Z)-4-[(1,5-dimethylpyrrol-2-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methylphenyl)acetamide
CID 50855835
2-[(4E)-4-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 2301163

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[5-[[1-[2-(2-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-methyl-4-[5-[[1-[2-(2-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid (CID 3618111) is 3-methyl-4-[5-[[1-[2-(2-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-methyl-4-[5-[[1-[2-(2-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-methyl-4-[5-[[1-[2-(2-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid is Cc1ccccc1NC(=O)CN1C(=O)NC(=Cc2ccc(-c3ccc(C(=O)O)cc3C)o2)C1=O.
What is the InChIKey of 3-methyl-4-[5-[[1-[2-(2-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is LQLVXCKKXCVOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O6/c1-14-5-3-4-6-19(14)26-22(29)13-28-23(30)20(27-25(28)33)12-17-8-10-21(34-17)18-9-7-16(24(31)32)11-15(18)2/h3-12H,13H2,1-2H3,(H,26,29)(H,27,33)(H,31,32).
What are the key properties of 3-methyl-4-[5-[[1-[2-(2-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?
3-methyl-4-[5-[[1-[2-(2-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 3-methyl-4-[5-[[1-[2-(2-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 3618111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).