(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[(methylideneamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate

C38H43Cl2F2N3O6 — CID 123840458

About (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[(methylideneamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[(methylideneamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate (PubChem CID 123840458) has the molecular formula C38H43Cl2F2N3O6 and a molecular weight of 746.68 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[(methylideneamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate.

Molecular Properties

• Compound Name: (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[(methylideneamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate
• PubChem CID: 123840458
• Molecular Formula: C38H43Cl2F2N3O6
• Molecular Weight: 746.68 g/mol
• Exact Mass: 745.25
• IUPAC Name: (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[(methylideneamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate
• SMILES: C=NCC1(c2ccc(Cl)cc2F)C(CC(C)(C)C)NC(C(=O)Nc2ccc(C(=O)OCC3COC(C)(C)O3)cc2OC)C1c1cccc(Cl)c1F
• InChI: InChI=1S/C38H43Cl2F2N3O6/c1-36(2,3)17-30-38(20-43-6,25-13-12-22(39)16-27(25)41)31(24-9-8-10-26(40)32(24)42)33(45-30)34(46)44-28-14-11-21(15-29(28)48-7)35(47)49-18-23-19-50-37(4,5)51-23/h8-16,23,30-31,33,45H,6,17-20H2,1-5,7H3,(H,44,46)
• InChIKey: SZSGDDHKHTURNM-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 107.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.68
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[(methylideneamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[(methylideneamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate (CID 123840458) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[(methylideneamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate.

What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[(methylideneamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[(methylideneamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate is C=NCC1(c2ccc(Cl)cc2F)C(CC(C)(C)C)NC(C(=O)Nc2ccc(C(=O)OCC3COC(C)(C)O3)cc2OC)C1c1cccc(Cl)c1F.

What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[(methylideneamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

The InChIKey is SZSGDDHKHTURNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43Cl2F2N3O6/c1-36(2,3)17-30-38(20-43-6,25-13-12-22(39)16-27(25)41)31(24-9-8-10-26(40)32(24)42)33(45-30)34(46)44-28-14-11-21(15-29(28)48-7)35(47)49-18-23-19-50-37(4,5)51-23/h8-16,23,30-31,33,45H,6,17-20H2,1-5,7H3,(H,44,46).

What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[(methylideneamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[(methylideneamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate has a molecular weight of 746.68 g/mol, XLogP of 7.73, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[(methylideneamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate is sourced from PubChem (CID 123840458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).