ethyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C27H31N4O6+ — CID 44655696

About ethyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 44655696) has the molecular formula C27H31N4O6+ and a molecular weight of 507.57 g/mol. Its IUPAC name is ethyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• PubChem CID: 44655696
• Molecular Formula: C27H31N4O6+
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.22
• IUPAC Name: ethyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2ccc(OC)cc2)c1C
• InChI: InChI=1S/C27H30N4O6/c1-5-37-27(35)22-16(2)20(17(3)29-22)24(32)21-23(18-7-9-19(36-4)10-8-18)31(26(34)25(21)33)13-6-12-30-14-11-28-15-30/h7-11,14-15,23H,5-6,12-13H2,1-4H3,(H2,29,32,33,35)/p+1
• InChIKey: FRKJWWRXYVEAQP-UHFFFAOYSA-O
• XLogP: 2.94
• TPSA: 128.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The IUPAC name of ethyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 44655696) is ethyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for ethyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for ethyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2ccc(OC)cc2)c1C.

What is the InChIKey of ethyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The InChIKey is FRKJWWRXYVEAQP-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H30N4O6/c1-5-37-27(35)22-16(2)20(17(3)29-22)24(32)21-23(18-7-9-19(36-4)10-8-18)31(26(34)25(21)33)13-6-12-30-14-11-28-15-30/h7-11,14-15,23H,5-6,12-13H2,1-4H3,(H2,29,32,33,35)/p+1.

What are the key properties of ethyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

ethyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 507.57 g/mol, XLogP of 2.94, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 44655696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).