4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzoic acid

C21H23ClN2O5 — CID 22265114

IUPAC4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1OCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H23ClN2O5/c1-28-19-12-16(21(26)27)4-7-18(19)29-14-20(25)24-10-8-23(9-11-24)13-15-2-5-17(22)6-3-15/h2-7,12H,8-11,13-14H2,1H3,(H,26,27)
InChIKeyABFRJLZYTRZNFV-UHFFFAOYSA-N
MW418.88 g/mol
LogP2.77
Rot. Bonds7

About 4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzoic acid

4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzoic acid (PubChem CID 22265114) has the molecular formula C21H23ClN2O5 and a molecular weight of 418.88 g/mol. Its IUPAC name is 4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzoic acid
PubChem CID22265114
Molecular FormulaC21H23ClN2O5
Molecular Weight418.88 g/mol
Exact Mass418.13
IUPAC Name4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1OCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H23ClN2O5/c1-28-19-12-16(21(26)27)4-7-18(19)29-14-20(25)24-10-8-23(9-11-24)13-15-2-5-17(22)6-3-15/h2-7,12H,8-11,13-14H2,1H3,(H,26,27)
InChIKeyABFRJLZYTRZNFV-UHFFFAOYSA-N
XLogP2.77
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzoic acid 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

4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-(morpholin-4-ylmethyl)benzoic acid
CID 22264163
4-[[4-[2-(4-acetyl-2-methoxyphenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 55338515
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid
CID 2878289
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,3,4-trifluorophenoxy)ethanone
CID 22264972
3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 2363825
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2-methoxy-6-prop-1-enylphenoxy)ethanone
CID 69299038
1-(4-benzylpiperazin-1-yl)-2-(2,4-dichlorophenoxy)ethanone
CID 1187384
1-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 110399292
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,4,6-tribromo-3,5-dimethylphenoxy)ethanone
CID 22263882
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenoxy]ethanone
CID 22264713
2-[2,6-bis(hydroxymethyl)-4-methylphenoxy]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22264424
2-(4-chlorophenyl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 110399355

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzoic acid?
The IUPAC name of 4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzoic acid (CID 22265114) is 4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzoic acid?
The canonical SMILES for 4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1OCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzoic acid?
The InChIKey is ABFRJLZYTRZNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O5/c1-28-19-12-16(21(26)27)4-7-18(19)29-14-20(25)24-10-8-23(9-11-24)13-15-2-5-17(22)6-3-15/h2-7,12H,8-11,13-14H2,1H3,(H,26,27).
What are the key properties of 4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzoic acid?
4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzoic acid has a molecular weight of 418.88 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzoic acid is sourced from PubChem (CID 22265114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).