1-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[4-(2-chlorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride

C23H29BrCl2N2O3 — CID 69190774

About 1-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[4-(2-chlorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride

1-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[4-(2-chlorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride (PubChem CID 69190774) has the molecular formula C23H29BrCl2N2O3 and a molecular weight of 532.31 g/mol. Its IUPAC name is 1-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[4-(2-chlorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride.

Molecular Properties

• Compound Name: 1-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[4-(2-chlorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride
• PubChem CID: 69190774
• Molecular Formula: C23H29BrCl2N2O3
• Molecular Weight: 532.31 g/mol
• Exact Mass: 530.07
• IUPAC Name: 1-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[4-(2-chlorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride
• SMILES: CC1(C)Cc2cc(Br)cc(OCC(O)CN3CCN(c4ccccc4Cl)CC3)c2O1.Cl
• InChI: InChI=1S/C23H28BrClN2O3.ClH/c1-23(2)13-16-11-17(24)12-21(22(16)30-23)29-15-18(28)14-26-7-9-27(10-8-26)20-6-4-3-5-19(20)25;/h3-6,11-12,18,28H,7-10,13-15H2,1-2H3;1H
• InChIKey: SVYNNPVLUTVELU-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 45.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.31
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[4-(2-chlorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride?

The IUPAC name of 1-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[4-(2-chlorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride (CID 69190774) is 1-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[4-(2-chlorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride.

What is the SMILES notation for 1-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[4-(2-chlorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride?

The canonical SMILES for 1-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[4-(2-chlorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride is CC1(C)Cc2cc(Br)cc(OCC(O)CN3CCN(c4ccccc4Cl)CC3)c2O1.Cl.

What is the InChIKey of 1-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[4-(2-chlorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride?

The InChIKey is SVYNNPVLUTVELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrClN2O3.ClH/c1-23(2)13-16-11-17(24)12-21(22(16)30-23)29-15-18(28)14-26-7-9-27(10-8-26)20-6-4-3-5-19(20)25;/h3-6,11-12,18,28H,7-10,13-15H2,1-2H3;1H.

What are the key properties of 1-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[4-(2-chlorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride?

1-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[4-(2-chlorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride has a molecular weight of 532.31 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[4-(2-chlorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride is sourced from PubChem (CID 69190774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).