3-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-methyl-1-propylimidazolidine-2,4-dione

C37H40Cl2N6O5 — CID 70379661

About 3-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-methyl-1-propylimidazolidine-2,4-dione

3-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-methyl-1-propylimidazolidine-2,4-dione (PubChem CID 70379661) has the molecular formula C37H40Cl2N6O5 and a molecular weight of 719.67 g/mol. Its IUPAC name is 3-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-methyl-1-propylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-methyl-1-propylimidazolidine-2,4-dione
• PubChem CID: 70379661
• Molecular Formula: C37H40Cl2N6O5
• Molecular Weight: 719.67 g/mol
• Exact Mass: 718.24
• IUPAC Name: 3-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-methyl-1-propylimidazolidine-2,4-dione
• SMILES: CCCN1C(=O)N(c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6ccnc6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)C(=O)C1C
• InChI: InChI=1S/C37H40Cl2N6O5/c1-3-15-44-26(2)35(46)45(36(44)47)30-7-5-28(6-8-30)42-17-19-43(20-18-42)29-9-11-31(12-10-29)48-22-32-23-49-37(50-32,24-41-16-14-40-25-41)33-13-4-27(38)21-34(33)39/h4-14,16,21,25-26,32H,3,15,17-20,22-24H2,1-2H3/t26?,32-,37-/m1/s1
• InChIKey: UWCAQGZEJWWYHQ-XXPMDYSZSA-N
• XLogP: 6.43
• TPSA: 92.61 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.67
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-methyl-1-propylimidazolidine-2,4-dione?

The IUPAC name of 3-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-methyl-1-propylimidazolidine-2,4-dione (CID 70379661) is 3-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-methyl-1-propylimidazolidine-2,4-dione.

What is the SMILES notation for 3-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-methyl-1-propylimidazolidine-2,4-dione?

The canonical SMILES for 3-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-methyl-1-propylimidazolidine-2,4-dione is CCCN1C(=O)N(c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6ccnc6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)C(=O)C1C.

What is the InChIKey of 3-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-methyl-1-propylimidazolidine-2,4-dione?

The InChIKey is UWCAQGZEJWWYHQ-XXPMDYSZSA-N. The full InChI is InChI=1S/C37H40Cl2N6O5/c1-3-15-44-26(2)35(46)45(36(44)47)30-7-5-28(6-8-30)42-17-19-43(20-18-42)29-9-11-31(12-10-29)48-22-32-23-49-37(50-32,24-41-16-14-40-25-41)33-13-4-27(38)21-34(33)39/h4-14,16,21,25-26,32H,3,15,17-20,22-24H2,1-2H3/t26?,32-,37-/m1/s1.

What are the key properties of 3-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-methyl-1-propylimidazolidine-2,4-dione?

3-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-methyl-1-propylimidazolidine-2,4-dione has a molecular weight of 719.67 g/mol, XLogP of 6.43, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-5-methyl-1-propylimidazolidine-2,4-dione is sourced from PubChem (CID 70379661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).