2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;1-methylpiperazine

C22H27ClN2O4 — CID 131847127

IUPAC2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;1-methylpiperazine
SMILESCC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O.CN1CCNCC1
InChIInChI=1S/C17H15ClO4.C5H12N2/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11;1-7-4-2-6-3-5-7/h3-10H,1-2H3,(H,20,21);6H,2-5H2,1H3
InChIKeyVRTCUUXTTDVHSM-UHFFFAOYSA-N
MW418.92 g/mol
LogP3.33
Rot. Bonds5

About 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;1-methylpiperazine

2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;1-methylpiperazine (PubChem CID 131847127) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;1-methylpiperazine.

Molecular Properties

Compound Name2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;1-methylpiperazine
PubChem CID131847127
Molecular FormulaC22H27ClN2O4
Molecular Weight418.92 g/mol
Exact Mass418.17
IUPAC Name2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;1-methylpiperazine
SMILESCC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O.CN1CCNCC1
InChIInChI=1S/C17H15ClO4.C5H12N2/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11;1-7-4-2-6-3-5-7/h3-10H,1-2H3,(H,20,21);6H,2-5H2,1H3
InChIKeyVRTCUUXTTDVHSM-UHFFFAOYSA-N
XLogP3.33
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;1-methylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 131878857
CID 131878857
2-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid
CID 22399353
tert-butyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 21299693
2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;ethyl (2R)-2-amino-3-methylbutanoate
CID 71696337
2-[4-(4-chlorobenzoyl)phenoxy]-1-(4,4-dimethylpiperazin-4-ium-1-yl)-2-methylpropan-1-one iodide
CID 165164047
2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate;2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;2-hydroxyethyl(trimethyl)azanium
CID 160866166
bis(2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate);piperazine-1,4-diium
CID 169425946
2-(4-chlorophenoxy)-2-methyl-N-(1-methylpiperidin-4-yl)propanamide
CID 25236105
2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanal
CID 87686722
1-[3-(4-chlorophenoxy)-3-methylbutyl]piperazine
CID 139639269
2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one
CID 167632774
propyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 71360491

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;1-methylpiperazine?
The IUPAC name of 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;1-methylpiperazine (CID 131847127) is 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;1-methylpiperazine.
What is the SMILES notation for 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;1-methylpiperazine?
The canonical SMILES for 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;1-methylpiperazine is CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O.CN1CCNCC1.
What is the InChIKey of 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;1-methylpiperazine?
The InChIKey is VRTCUUXTTDVHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO4.C5H12N2/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11;1-7-4-2-6-3-5-7/h3-10H,1-2H3,(H,20,21);6H,2-5H2,1H3.
What are the key properties of 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;1-methylpiperazine?
2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;1-methylpiperazine has a molecular weight of 418.92 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;1-methylpiperazine is sourced from PubChem (CID 131847127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).