methyl 5-[[4-[[1-(2-methylphenyl)pyrrol-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C22H19N3O5 — CID 3502406

IUPACmethyl 5-[[4-[[1-(2-methylphenyl)pyrrol-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)NC(=Cc3cccn3-c3ccccc3C)C2=O)o1
InChIInChI=1S/C22H19N3O5/c1-14-6-3-4-8-18(14)24-11-5-7-15(24)12-17-20(26)25(22(28)23-17)13-16-9-10-19(30-16)21(27)29-2/h3-12H,13H2,1-2H3,(H,23,28)
InChIKeyLMIZVXVSZDOANI-UHFFFAOYSA-N
MW405.41 g/mol
LogP3.26
Rot. Bonds5

About methyl 5-[[4-[[1-(2-methylphenyl)pyrrol-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[4-[[1-(2-methylphenyl)pyrrol-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 3502406) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is methyl 5-[[4-[[1-(2-methylphenyl)pyrrol-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[[1-(2-methylphenyl)pyrrol-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
PubChem CID3502406
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Namemethyl 5-[[4-[[1-(2-methylphenyl)pyrrol-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)NC(=Cc3cccn3-c3ccccc3C)C2=O)o1
InChIInChI=1S/C22H19N3O5/c1-14-6-3-4-8-18(14)24-11-5-7-15(24)12-17-20(26)25(22(28)23-17)13-16-9-10-19(30-16)21(27)29-2/h3-12H,13H2,1-2H3,(H,23,28)
InChIKeyLMIZVXVSZDOANI-UHFFFAOYSA-N
XLogP3.26
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.26
H-Bond Donors ≤ 51
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

methyl 5-[[(4Z)-4-[(1-ethylpyrrol-2-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 6160275
methyl 5-[[(5E)-5-[[1-(2,3-dimethylphenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 124555068
(5E)-5-[[1-(2-methylphenyl)pyrrol-2-yl]methylidene]-3-propylimidazolidine-2,4-dione
CID 126250472
methyl 5-[[4-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3986397
methyl 5-[[(4Z)-4-[(2-methoxynaphthalen-1-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 6278722
2-[1-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxyacetic acid
CID 6281618
methyl 5-[[4-[(4-acetyloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3940164
methyl 5-[[4-[(3,4-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3954499
methyl 5-[[(4Z)-4-[[3-methoxy-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126404079
methyl 5-[[(4Z)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]methyl]furan-2-carboxylate
CID 6174863
methyl 5-[[4-[(2-acetyloxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 5138938
methyl 5-[[(4Z)-4-[[3-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 124553412

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[[1-(2-methylphenyl)pyrrol-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-[[1-(2-methylphenyl)pyrrol-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 3502406) is methyl 5-[[4-[[1-(2-methylphenyl)pyrrol-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-[[1-(2-methylphenyl)pyrrol-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-[[1-(2-methylphenyl)pyrrol-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)NC(=Cc3cccn3-c3ccccc3C)C2=O)o1.
What is the InChIKey of methyl 5-[[4-[[1-(2-methylphenyl)pyrrol-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The InChIKey is LMIZVXVSZDOANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-14-6-3-4-8-18(14)24-11-5-7-15(24)12-17-20(26)25(22(28)23-17)13-16-9-10-19(30-16)21(27)29-2/h3-12H,13H2,1-2H3,(H,23,28).
What are the key properties of methyl 5-[[4-[[1-(2-methylphenyl)pyrrol-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[4-[[1-(2-methylphenyl)pyrrol-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 405.41 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[[1-(2-methylphenyl)pyrrol-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 3502406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).