[4-[4-(4-chloro-2-methylphenyl)-1-(2,2-dimethylpropanoyl)piperazin-2-yl]phenyl]-hydroperoxyborinic acid

C22H28BClN2O4 — CID 87629376

IUPAC[4-[4-(4-chloro-2-methylphenyl)-1-(2,2-dimethylpropanoyl)piperazin-2-yl]phenyl]-hydroperoxyborinic acid
SMILESCc1cc(Cl)ccc1N1CCN(C(=O)C(C)(C)C)C(c2ccc(B(O)OO)cc2)C1
InChIInChI=1S/C22H28BClN2O4/c1-15-13-18(24)9-10-19(15)25-11-12-26(21(27)22(2,3)4)20(14-25)16-5-7-17(8-6-16)23(28)30-29/h5-10,13,20,28-29H,11-12,14H2,1-4H3
InChIKeySXKSFWZJZUVXQX-UHFFFAOYSA-N
MW430.74 g/mol
LogP3.26
Rot. Bonds4

About [4-[4-(4-chloro-2-methylphenyl)-1-(2,2-dimethylpropanoyl)piperazin-2-yl]phenyl]-hydroperoxyborinic acid

[4-[4-(4-chloro-2-methylphenyl)-1-(2,2-dimethylpropanoyl)piperazin-2-yl]phenyl]-hydroperoxyborinic acid (PubChem CID 87629376) has the molecular formula C22H28BClN2O4 and a molecular weight of 430.74 g/mol. Its IUPAC name is [4-[4-(4-chloro-2-methylphenyl)-1-(2,2-dimethylpropanoyl)piperazin-2-yl]phenyl]-hydroperoxyborinic acid.

Molecular Properties

Compound Name[4-[4-(4-chloro-2-methylphenyl)-1-(2,2-dimethylpropanoyl)piperazin-2-yl]phenyl]-hydroperoxyborinic acid
PubChem CID87629376
Molecular FormulaC22H28BClN2O4
Molecular Weight430.74 g/mol
Exact Mass430.18
IUPAC Name[4-[4-(4-chloro-2-methylphenyl)-1-(2,2-dimethylpropanoyl)piperazin-2-yl]phenyl]-hydroperoxyborinic acid
SMILESCc1cc(Cl)ccc1N1CCN(C(=O)C(C)(C)C)C(c2ccc(B(O)OO)cc2)C1
InChIInChI=1S/C22H28BClN2O4/c1-15-13-18(24)9-10-19(15)25-11-12-26(21(27)22(2,3)4)20(14-25)16-5-7-17(8-6-16)23(28)30-29/h5-10,13,20,28-29H,11-12,14H2,1-4H3
InChIKeySXKSFWZJZUVXQX-UHFFFAOYSA-N
XLogP3.26
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.74
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-chloro-2-methylphenyl)-1-(2,2-dimethylpropanoyl)piperazin-2-yl]phenyl]-hydroperoxyborinic acid?
The IUPAC name of [4-[4-(4-chloro-2-methylphenyl)-1-(2,2-dimethylpropanoyl)piperazin-2-yl]phenyl]-hydroperoxyborinic acid (CID 87629376) is [4-[4-(4-chloro-2-methylphenyl)-1-(2,2-dimethylpropanoyl)piperazin-2-yl]phenyl]-hydroperoxyborinic acid.
What is the SMILES notation for [4-[4-(4-chloro-2-methylphenyl)-1-(2,2-dimethylpropanoyl)piperazin-2-yl]phenyl]-hydroperoxyborinic acid?
The canonical SMILES for [4-[4-(4-chloro-2-methylphenyl)-1-(2,2-dimethylpropanoyl)piperazin-2-yl]phenyl]-hydroperoxyborinic acid is Cc1cc(Cl)ccc1N1CCN(C(=O)C(C)(C)C)C(c2ccc(B(O)OO)cc2)C1.
What is the InChIKey of [4-[4-(4-chloro-2-methylphenyl)-1-(2,2-dimethylpropanoyl)piperazin-2-yl]phenyl]-hydroperoxyborinic acid?
The InChIKey is SXKSFWZJZUVXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BClN2O4/c1-15-13-18(24)9-10-19(15)25-11-12-26(21(27)22(2,3)4)20(14-25)16-5-7-17(8-6-16)23(28)30-29/h5-10,13,20,28-29H,11-12,14H2,1-4H3.
What are the key properties of [4-[4-(4-chloro-2-methylphenyl)-1-(2,2-dimethylpropanoyl)piperazin-2-yl]phenyl]-hydroperoxyborinic acid?
[4-[4-(4-chloro-2-methylphenyl)-1-(2,2-dimethylpropanoyl)piperazin-2-yl]phenyl]-hydroperoxyborinic acid has a molecular weight of 430.74 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-chloro-2-methylphenyl)-1-(2,2-dimethylpropanoyl)piperazin-2-yl]phenyl]-hydroperoxyborinic acid is sourced from PubChem (CID 87629376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).