2-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid

C21H23ClN2O4 — CID 22399353

IUPAC2-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)C(=O)O
InChIInChI=1S/C21H23ClN2O4/c1-21(2,20(26)27)28-18-9-7-17(8-10-18)23-11-13-24(14-12-23)19(25)15-3-5-16(22)6-4-15/h3-10H,11-14H2,1-2H3,(H,26,27)
InChIKeyIGFSFCQZKFUDKT-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.54
Rot. Bonds5

About 2-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid

2-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid (PubChem CID 22399353) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is 2-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid
PubChem CID22399353
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name2-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)C(=O)O
InChIInChI=1S/C21H23ClN2O4/c1-21(2,20(26)27)28-18-9-7-17(8-10-18)23-11-13-24(14-12-23)19(25)15-3-5-16(22)6-4-15/h3-10H,11-14H2,1-2H3,(H,26,27)
InChIKeyIGFSFCQZKFUDKT-UHFFFAOYSA-N
XLogP3.54
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid
CID 22399088
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-methyl-2-phenoxypropan-1-one
CID 110346370
CID 131878857
CID 131878857
[4-(4-chlorophenyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 2169854
[4-(4-chlorophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 873857
2-methyl-2-[3-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenoxy]propanoic acid
CID 22399105
[4-(4-chlorophenyl)piperazin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
CID 1070449
2-(4-chlorophenoxy)-N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-methylpropanamide
CID 17335046
4-chloro-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17335383
N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 2994878
1-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 3680379
2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;1-methylpiperazine
CID 131847127

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid (CID 22399353) is 2-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid?
The InChIKey is IGFSFCQZKFUDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-21(2,20(26)27)28-18-9-7-17(8-10-18)23-11-13-24(14-12-23)19(25)15-3-5-16(22)6-4-15/h3-10H,11-14H2,1-2H3,(H,26,27).
What are the key properties of 2-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid?
2-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid has a molecular weight of 402.88 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 22399353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).