1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyloxy]ethyl 4-[[2-[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methylamino)pyrrolidin-2-yl]acetyl]amino]-3-methoxybenzoate

C42H53Cl2F2N3O10 — CID 123709030

About 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyloxy]ethyl 4-[[2-[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methylamino)pyrrolidin-2-yl]acetyl]amino]-3-methoxybenzoate

1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyloxy]ethyl 4-[[2-[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methylamino)pyrrolidin-2-yl]acetyl]amino]-3-methoxybenzoate (PubChem CID 123709030) has the molecular formula C42H53Cl2F2N3O10 and a molecular weight of 868.80 g/mol. Its IUPAC name is 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyloxy]ethyl 4-[[2-[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methylamino)pyrrolidin-2-yl]acetyl]amino]-3-methoxybenzoate.

Molecular Properties

• Compound Name: 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyloxy]ethyl 4-[[2-[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methylamino)pyrrolidin-2-yl]acetyl]amino]-3-methoxybenzoate
• PubChem CID: 123709030
• Molecular Formula: C42H53Cl2F2N3O10
• Molecular Weight: 868.80 g/mol
• Exact Mass: 867.31
• IUPAC Name: 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyloxy]ethyl 4-[[2-[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methylamino)pyrrolidin-2-yl]acetyl]amino]-3-methoxybenzoate
• SMILES: CNC1(c2ccc(Cl)cc2F)C(CC(C)(C)C)NC(CC(=O)Nc2ccc(C(=O)OC(C)OC(=O)OCCOCCOCCOC)cc2OC)C1c1cccc(Cl)c1F
• InChI: InChI=1S/C42H53Cl2F2N3O10/c1-25(59-40(52)57-20-19-56-18-17-55-16-15-53-6)58-39(51)26-11-14-32(34(21-26)54-7)49-36(50)23-33-37(28-9-8-10-30(44)38(28)46)42(47-5,35(48-33)24-41(2,3)4)29-13-12-27(43)22-31(29)45/h8-14,21-22,25,33,35,37,47-48H,15-20,23-24H2,1-7H3,(H,49,50)
• InChIKey: IBQZMPBMTDHOOY-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 151.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.80
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyloxy]ethyl 4-[[2-[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methylamino)pyrrolidin-2-yl]acetyl]amino]-3-methoxybenzoate?

The IUPAC name of 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyloxy]ethyl 4-[[2-[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methylamino)pyrrolidin-2-yl]acetyl]amino]-3-methoxybenzoate (CID 123709030) is 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyloxy]ethyl 4-[[2-[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methylamino)pyrrolidin-2-yl]acetyl]amino]-3-methoxybenzoate.

What is the SMILES notation for 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyloxy]ethyl 4-[[2-[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methylamino)pyrrolidin-2-yl]acetyl]amino]-3-methoxybenzoate?

The canonical SMILES for 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyloxy]ethyl 4-[[2-[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methylamino)pyrrolidin-2-yl]acetyl]amino]-3-methoxybenzoate is CNC1(c2ccc(Cl)cc2F)C(CC(C)(C)C)NC(CC(=O)Nc2ccc(C(=O)OC(C)OC(=O)OCCOCCOCCOC)cc2OC)C1c1cccc(Cl)c1F.

What is the InChIKey of 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyloxy]ethyl 4-[[2-[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methylamino)pyrrolidin-2-yl]acetyl]amino]-3-methoxybenzoate?

The InChIKey is IBQZMPBMTDHOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53Cl2F2N3O10/c1-25(59-40(52)57-20-19-56-18-17-55-16-15-53-6)58-39(51)26-11-14-32(34(21-26)54-7)49-36(50)23-33-37(28-9-8-10-30(44)38(28)46)42(47-5,35(48-33)24-41(2,3)4)29-13-12-27(43)22-31(29)45/h8-14,21-22,25,33,35,37,47-48H,15-20,23-24H2,1-7H3,(H,49,50).

What are the key properties of 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyloxy]ethyl 4-[[2-[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methylamino)pyrrolidin-2-yl]acetyl]amino]-3-methoxybenzoate?

1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyloxy]ethyl 4-[[2-[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methylamino)pyrrolidin-2-yl]acetyl]amino]-3-methoxybenzoate has a molecular weight of 868.80 g/mol, XLogP of 7.62, 20 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyloxy]ethyl 4-[[2-[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methylamino)pyrrolidin-2-yl]acetyl]amino]-3-methoxybenzoate is sourced from PubChem (CID 123709030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).