2,4-dichloro-6-[[(2S)-2-[(2S)-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]phenol

C22H24Cl4N2O2 — CID 101475533

About 2,4-dichloro-6-[[(2S)-2-[(2S)-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]phenol

2,4-dichloro-6-[[(2S)-2-[(2S)-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]phenol (PubChem CID 101475533) has the molecular formula C22H24Cl4N2O2 and a molecular weight of 490.26 g/mol. Its IUPAC name is 2,4-dichloro-6-[[(2S)-2-[(2S)-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]phenol.

Molecular Properties

• Compound Name: 2,4-dichloro-6-[[(2S)-2-[(2S)-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]phenol
• PubChem CID: 101475533
• Molecular Formula: C22H24Cl4N2O2
• Molecular Weight: 490.26 g/mol
• Exact Mass: 488.06
• IUPAC Name: 2,4-dichloro-6-[[(2S)-2-[(2S)-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]phenol
• SMILES: Oc1c(Cl)cc(Cl)cc1CN1CCC[C@H]1[C@@H]1CCCN1Cc1cc(Cl)cc(Cl)c1O
• InChI: InChI=1S/C22H24Cl4N2O2/c23-15-7-13(21(29)17(25)9-15)11-27-5-1-3-19(27)20-4-2-6-28(20)12-14-8-16(24)10-18(26)22(14)30/h7-10,19-20,29-30H,1-6,11-12H2/t19-,20-/m0/s1
• InChIKey: VAOCJBZVRTVQDP-PMACEKPBSA-N
• XLogP: 6.34
• TPSA: 46.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.26
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[[(2S)-2-[(2S)-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]phenol?

The IUPAC name of 2,4-dichloro-6-[[(2S)-2-[(2S)-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]phenol (CID 101475533) is 2,4-dichloro-6-[[(2S)-2-[(2S)-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]phenol.

What is the SMILES notation for 2,4-dichloro-6-[[(2S)-2-[(2S)-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]phenol?

The canonical SMILES for 2,4-dichloro-6-[[(2S)-2-[(2S)-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]phenol is Oc1c(Cl)cc(Cl)cc1CN1CCC[C@H]1[C@@H]1CCCN1Cc1cc(Cl)cc(Cl)c1O.

What is the InChIKey of 2,4-dichloro-6-[[(2S)-2-[(2S)-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]phenol?

The InChIKey is VAOCJBZVRTVQDP-PMACEKPBSA-N. The full InChI is InChI=1S/C22H24Cl4N2O2/c23-15-7-13(21(29)17(25)9-15)11-27-5-1-3-19(27)20-4-2-6-28(20)12-14-8-16(24)10-18(26)22(14)30/h7-10,19-20,29-30H,1-6,11-12H2/t19-,20-/m0/s1.

What are the key properties of 2,4-dichloro-6-[[(2S)-2-[(2S)-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]phenol?

2,4-dichloro-6-[[(2S)-2-[(2S)-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]phenol has a molecular weight of 490.26 g/mol, XLogP of 6.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-6-[[(2S)-2-[(2S)-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]phenol is sourced from PubChem (CID 101475533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).