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

C27H27N3O4 — CID 126237751

IUPACmethyl 3-[2,5-dimethyl-3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]-2-methylbenzoate
SMILESCOC(=O)c1cccc(-n2c(C)cc(/C=C3/NC(=O)N(Cc4ccc(C)cc4)C3=O)c2C)c1C
InChIInChI=1S/C27H27N3O4/c1-16-9-11-20(12-10-16)15-29-25(31)23(28-27(29)33)14-21-13-17(2)30(19(21)4)24-8-6-7-22(18(24)3)26(32)34-5/h6-14H,15H2,1-5H3,(H,28,33)/b23-14+
InChIKeyJVQTWXWWJAXVCE-OEAKJJBVSA-N
MW457.53 g/mol
LogP4.59
Rot. Bonds5

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

methyl 3-[2,5-dimethyl-3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]-2-methylbenzoate (PubChem CID 126237751) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is methyl 3-[2,5-dimethyl-3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[2,5-dimethyl-3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]-2-methylbenzoate
PubChem CID126237751
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Namemethyl 3-[2,5-dimethyl-3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]-2-methylbenzoate
SMILESCOC(=O)c1cccc(-n2c(C)cc(/C=C3/NC(=O)N(Cc4ccc(C)cc4)C3=O)c2C)c1C
InChIInChI=1S/C27H27N3O4/c1-16-9-11-20(12-10-16)15-29-25(31)23(28-27(29)33)14-21-13-17(2)30(19(21)4)24-8-6-7-22(18(24)3)26(32)34-5/h6-14H,15H2,1-5H3,(H,28,33)/b23-14+
InChIKeyJVQTWXWWJAXVCE-OEAKJJBVSA-N
XLogP4.59
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.59
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-[3-[[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate
CID 4032799
methyl 2-[2,5-dimethyl-3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate
CID 126248406
3-[3-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid
CID 4553819
methyl 3-[2,5-dimethyl-3-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]-4-methylbenzoate
CID 126251577
(5E)-5-[[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126230128
methyl 5-[[4-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3986397
2-[(4E)-4-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 21380513
(5Z)-3-benzyl-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 25250588
methyl 2-[3-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126235337
(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
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2,5-dimethyl-3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]-2-methylbenzoate?
The IUPAC name of methyl 3-[2,5-dimethyl-3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]-2-methylbenzoate (CID 126237751) is methyl 3-[2,5-dimethyl-3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[2,5-dimethyl-3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]-2-methylbenzoate?
The canonical SMILES for methyl 3-[2,5-dimethyl-3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]-2-methylbenzoate is COC(=O)c1cccc(-n2c(C)cc(/C=C3/NC(=O)N(Cc4ccc(C)cc4)C3=O)c2C)c1C.
What is the InChIKey of methyl 3-[2,5-dimethyl-3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]-2-methylbenzoate?
The InChIKey is JVQTWXWWJAXVCE-OEAKJJBVSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-16-9-11-20(12-10-16)15-29-25(31)23(28-27(29)33)14-21-13-17(2)30(19(21)4)24-8-6-7-22(18(24)3)26(32)34-5/h6-14H,15H2,1-5H3,(H,28,33)/b23-14+.
What are the key properties of methyl 3-[2,5-dimethyl-3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]-2-methylbenzoate?
methyl 3-[2,5-dimethyl-3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]-2-methylbenzoate has a molecular weight of 457.53 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2,5-dimethyl-3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]-2-methylbenzoate is sourced from PubChem (CID 126237751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).