4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2,2-dimethylbutanoic acid

C30H36Cl2N4O5 — CID 70486777

About 4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2,2-dimethylbutanoic acid

4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2,2-dimethylbutanoic acid (PubChem CID 70486777) has the molecular formula C30H36Cl2N4O5 and a molecular weight of 603.55 g/mol. Its IUPAC name is 4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2,2-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2,2-dimethylbutanoic acid
• PubChem CID: 70486777
• Molecular Formula: C30H36Cl2N4O5
• Molecular Weight: 603.55 g/mol
• Exact Mass: 602.21
• IUPAC Name: 4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2,2-dimethylbutanoic acid
• SMILES: CC(C)(CCN1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1)C(=O)O
• InChI: InChI=1S/C30H36Cl2N4O5/c1-29(2,28(37)38)9-11-34-13-15-36(16-14-34)23-4-6-24(7-5-23)39-18-25-19-40-30(41-25,20-35-12-10-33-21-35)26-8-3-22(31)17-27(26)32/h3-8,10,12,17,21,25H,9,11,13-16,18-20H2,1-2H3,(H,37,38)/t25-,30-/m1/s1
• InChIKey: FOELZMIRLJTWNL-FYBSXPHGSA-N
• XLogP: 5.16
• TPSA: 89.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.55
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2,2-dimethylbutanoic acid (CID 70486777) is 4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2,2-dimethylbutanoic acid.

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

The canonical SMILES for 4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2,2-dimethylbutanoic acid is CC(C)(CCN1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1)C(=O)O.

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

The InChIKey is FOELZMIRLJTWNL-FYBSXPHGSA-N. The full InChI is InChI=1S/C30H36Cl2N4O5/c1-29(2,28(37)38)9-11-34-13-15-36(16-14-34)23-4-6-24(7-5-23)39-18-25-19-40-30(41-25,20-35-12-10-33-21-35)26-8-3-22(31)17-27(26)32/h3-8,10,12,17,21,25H,9,11,13-16,18-20H2,1-2H3,(H,37,38)/t25-,30-/m1/s1.

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

4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2,2-dimethylbutanoic acid has a molecular weight of 603.55 g/mol, XLogP of 5.16, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 70486777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).