methyl 2-[2,5-dimethyl-3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate

C26H25N3O4 — CID 126248406

IUPACmethyl 2-[2,5-dimethyl-3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1c(C)cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)c1C
InChIInChI=1S/C26H25N3O4/c1-16-9-11-19(12-10-16)15-28-24(30)22(27-26(28)32)14-20-13-17(2)29(18(20)3)23-8-6-5-7-21(23)25(31)33-4/h5-14H,15H2,1-4H3,(H,27,32)/b22-14+
InChIKeyVTABEGOKJQVAAL-HYARGMPZSA-N
MW443.50 g/mol
LogP4.28
Rot. Bonds5

About methyl 2-[2,5-dimethyl-3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate

methyl 2-[2,5-dimethyl-3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate (PubChem CID 126248406) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is methyl 2-[2,5-dimethyl-3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2,5-dimethyl-3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate
PubChem CID126248406
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Namemethyl 2-[2,5-dimethyl-3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1c(C)cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)c1C
InChIInChI=1S/C26H25N3O4/c1-16-9-11-19(12-10-16)15-28-24(30)22(27-26(28)32)14-20-13-17(2)29(18(20)3)23-8-6-5-7-21(23)25(31)33-4/h5-14H,15H2,1-4H3,(H,27,32)/b22-14+
InChIKeyVTABEGOKJQVAAL-HYARGMPZSA-N
XLogP4.28
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2,5-dimethyl-3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]-2-methylbenzoate
CID 126237751
methyl 3-[3-[[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate
CID 4032799
methyl 2-[3-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126235337
methyl 5-[[4-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3986397
3-[3-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid
CID 4553819
(5Z)-3-benzyl-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 25250588
methyl 3-[2,5-dimethyl-3-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]-4-methylbenzoate
CID 126251577
methyl (4Z)-4-[[1-(2-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126068673
methyl (4Z)-4-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-2-methyl-1-[(4-methylphenyl)methyl]-5-oxopyrrole-3-carboxylate
CID 126061374
(5E)-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126246964
(5E)-5-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126236745
(5E)-5-[[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126230128

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,5-dimethyl-3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 2-[2,5-dimethyl-3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate (CID 126248406) is methyl 2-[2,5-dimethyl-3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 2-[2,5-dimethyl-3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 2-[2,5-dimethyl-3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate is COC(=O)c1ccccc1-n1c(C)cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)c1C.
What is the InChIKey of methyl 2-[2,5-dimethyl-3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate?
The InChIKey is VTABEGOKJQVAAL-HYARGMPZSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-16-9-11-19(12-10-16)15-28-24(30)22(27-26(28)32)14-20-13-17(2)29(18(20)3)23-8-6-5-7-21(23)25(31)33-4/h5-14H,15H2,1-4H3,(H,27,32)/b22-14+.
What are the key properties of methyl 2-[2,5-dimethyl-3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate?
methyl 2-[2,5-dimethyl-3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate has a molecular weight of 443.50 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,5-dimethyl-3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 126248406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).