ethyl 4-[hydroxy-[2-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C27H33N3O7 — CID 4864310

About ethyl 4-[hydroxy-[2-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[hydroxy-[2-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 4864310) has the molecular formula C27H33N3O7 and a molecular weight of 511.58 g/mol. Its IUPAC name is ethyl 4-[hydroxy-[2-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[hydroxy-[2-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• PubChem CID: 4864310
• Molecular Formula: C27H33N3O7
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.23
• IUPAC Name: ethyl 4-[hydroxy-[2-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)C2c2ccccc2OC)c1C
• InChI: InChI=1S/C27H33N3O7/c1-5-37-27(34)22-16(2)20(17(3)28-22)24(31)21-23(18-8-6-7-9-19(18)35-4)30(26(33)25(21)32)11-10-29-12-14-36-15-13-29/h6-9,23,28,31H,5,10-15H2,1-4H3
• InChIKey: PYWXQMGUKWQWDR-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 121.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[hydroxy-[2-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 4864310) is ethyl 4-[hydroxy-[2-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

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

The canonical SMILES for ethyl 4-[hydroxy-[2-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)C2c2ccccc2OC)c1C.

What is the InChIKey of ethyl 4-[hydroxy-[2-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The InChIKey is PYWXQMGUKWQWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O7/c1-5-37-27(34)22-16(2)20(17(3)28-22)24(31)21-23(18-8-6-7-9-19(18)35-4)30(26(33)25(21)32)11-10-29-12-14-36-15-13-29/h6-9,23,28,31H,5,10-15H2,1-4H3.

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

ethyl 4-[hydroxy-[2-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 511.58 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[hydroxy-[2-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 4864310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).