2,2,2-trichloroethyl 3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate

C34H37Cl3N2O12 — CID 11125590

About 2,2,2-trichloroethyl 3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate

2,2,2-trichloroethyl 3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate (PubChem CID 11125590) has the molecular formula C34H37Cl3N2O12 and a molecular weight of 772.03 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl 3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
• PubChem CID: 11125590
• Molecular Formula: C34H37Cl3N2O12
• Molecular Weight: 772.03 g/mol
• Exact Mass: 770.14
• IUPAC Name: 2,2,2-trichloroethyl 3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
• SMILES: COC(=O)CCc1c(Cc2[nH]c(C(=O)OCc3ccccc3)c(CCC(=O)OC)c2CC(=O)OC)[nH]c(C(=O)OCC(Cl)(Cl)Cl)c1CC(=O)OC
• InChI: InChI=1S/C34H37Cl3N2O12/c1-46-26(40)12-10-20-23(15-29(43)49-4)31(33(45)51-18-34(35,36)37)38-24(20)16-25-22(14-28(42)48-3)21(11-13-27(41)47-2)30(39-25)32(44)50-17-19-8-6-5-7-9-19/h5-9,38-39H,10-18H2,1-4H3
• InChIKey: KFHSTEFNFRZKGB-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 189.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.03
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl 3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate (CID 11125590) is 2,2,2-trichloroethyl 3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate.

What is the SMILES notation for 2,2,2-trichloroethyl 3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl 3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate is COC(=O)CCc1c(Cc2[nH]c(C(=O)OCc3ccccc3)c(CCC(=O)OC)c2CC(=O)OC)[nH]c(C(=O)OCC(Cl)(Cl)Cl)c1CC(=O)OC.

What is the InChIKey of 2,2,2-trichloroethyl 3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate?

The InChIKey is KFHSTEFNFRZKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37Cl3N2O12/c1-46-26(40)12-10-20-23(15-29(43)49-4)31(33(45)51-18-34(35,36)37)38-24(20)16-25-22(14-28(42)48-3)21(11-13-27(41)47-2)30(39-25)32(44)50-17-19-8-6-5-7-9-19/h5-9,38-39H,10-18H2,1-4H3.

What are the key properties of 2,2,2-trichloroethyl 3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate?

2,2,2-trichloroethyl 3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate has a molecular weight of 772.03 g/mol, XLogP of 4.46, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl 3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 11125590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).