methyl 3-[3-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate

C29H30N4O5 — CID 126253248

About methyl 3-[3-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate

methyl 3-[3-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate (PubChem CID 126253248) has the molecular formula C29H30N4O5 and a molecular weight of 514.58 g/mol. Its IUPAC name is methyl 3-[3-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate.

Molecular Properties

• Compound Name: methyl 3-[3-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate
• PubChem CID: 126253248
• Molecular Formula: C29H30N4O5
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.22
• IUPAC Name: methyl 3-[3-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate
• SMILES: CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3cc(C(=O)OC)ccc3C)c2C)C1=O
• InChI: InChI=1S/C29H30N4O5/c1-6-20-9-7-8-10-23(20)30-26(34)16-32-27(35)24(31-29(32)37)14-22-13-18(3)33(19(22)4)25-15-21(28(36)38-5)12-11-17(25)2/h7-15H,6,16H2,1-5H3,(H,30,34)(H,31,37)/b24-14+
• InChIKey: BPJXZHRBKOTRKF-ZVHZXABRSA-N
• XLogP: 4.28
• TPSA: 109.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate?

The IUPAC name of methyl 3-[3-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate (CID 126253248) is methyl 3-[3-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate.

What is the SMILES notation for methyl 3-[3-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate?

The canonical SMILES for methyl 3-[3-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate is CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3cc(C(=O)OC)ccc3C)c2C)C1=O.

What is the InChIKey of methyl 3-[3-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate?

The InChIKey is BPJXZHRBKOTRKF-ZVHZXABRSA-N. The full InChI is InChI=1S/C29H30N4O5/c1-6-20-9-7-8-10-23(20)30-26(34)16-32-27(35)24(31-29(32)37)14-22-13-18(3)33(19(22)4)25-15-21(28(36)38-5)12-11-17(25)2/h7-15H,6,16H2,1-5H3,(H,30,34)(H,31,37)/b24-14+.

What are the key properties of methyl 3-[3-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate?

methyl 3-[3-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate has a molecular weight of 514.58 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate is sourced from PubChem (CID 126253248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).