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

C28H25N3O7 — CID 3433209

IUPAC3-[[2-methoxy-4-[[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCOc1cc(C=C2NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C28H25N3O7/c1-17-6-9-21(10-7-17)29-25(32)15-31-26(33)22(30-28(31)36)13-18-8-11-23(24(14-18)37-2)38-16-19-4-3-5-20(12-19)27(34)35/h3-14H,15-16H2,1-2H3,(H,29,32)(H,30,36)(H,34,35)
InChIKeyVUQCYZLXUKVIIA-UHFFFAOYSA-N
MW515.52 g/mol
LogP3.81
Rot. Bonds9

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

3-[[2-methoxy-4-[[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 3433209) has the molecular formula C28H25N3O7 and a molecular weight of 515.52 g/mol. Its IUPAC name is 3-[[2-methoxy-4-[[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-methoxy-4-[[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID3433209
Molecular FormulaC28H25N3O7
Molecular Weight515.52 g/mol
Exact Mass515.17
IUPAC Name3-[[2-methoxy-4-[[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCOc1cc(C=C2NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C28H25N3O7/c1-17-6-9-21(10-7-17)29-25(32)15-31-26(33)22(30-28(31)36)13-18-8-11-23(24(14-18)37-2)38-16-19-4-3-5-20(12-19)27(34)35/h3-14H,15-16H2,1-2H3,(H,29,32)(H,30,36)(H,34,35)
InChIKeyVUQCYZLXUKVIIA-UHFFFAOYSA-N
XLogP3.81
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[2-ethoxy-6-iodo-4-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126029843
3-[[4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 3919260
5-[[4-[(Z)-[1-[2-(4-bromoanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 126389957
2-[(4E)-4-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 126030388
4-[[2-methoxy-4-[(E)-[1-(2-methoxy-2-oxoethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 6084401
2-[(4E)-4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 126022948
N-(2-methoxyphenyl)-2-[(4E)-4-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 126246862
2-[4-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 3930443
2-[(4E)-4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126107921
(2R)-2-[4-[(Z)-[1-(2-anilino-2-oxoethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126016097
2-[(4E)-4-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 6176881
3-[[4-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 126249595

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methoxy-4-[[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[2-methoxy-4-[[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 3433209) is 3-[[2-methoxy-4-[[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-methoxy-4-[[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[2-methoxy-4-[[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid is COc1cc(C=C2NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1OCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-methoxy-4-[[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is VUQCYZLXUKVIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O7/c1-17-6-9-21(10-7-17)29-25(32)15-31-26(33)22(30-28(31)36)13-18-8-11-23(24(14-18)37-2)38-16-19-4-3-5-20(12-19)27(34)35/h3-14H,15-16H2,1-2H3,(H,29,32)(H,30,36)(H,34,35).
What are the key properties of 3-[[2-methoxy-4-[[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?
3-[[2-methoxy-4-[[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 515.52 g/mol, XLogP of 3.81, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methoxy-4-[[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 3433209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).