4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-(morpholin-4-ylmethyl)benzoic acid

C25H30ClN3O5 — CID 22264163

IUPAC4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-(morpholin-4-ylmethyl)benzoic acid
SMILESO=C(O)c1ccc(OCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c(CN2CCOCC2)c1
InChIInChI=1S/C25H30ClN3O5/c26-22-4-1-19(2-5-22)16-27-7-9-29(10-8-27)24(30)18-34-23-6-3-20(25(31)32)15-21(23)17-28-11-13-33-14-12-28/h1-6,15H,7-14,16-18H2,(H,31,32)
InChIKeyNYDSOLSKDPRSGJ-UHFFFAOYSA-N
MW487.98 g/mol
LogP2.59
Rot. Bonds8

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

4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-(morpholin-4-ylmethyl)benzoic acid (PubChem CID 22264163) has the molecular formula C25H30ClN3O5 and a molecular weight of 487.98 g/mol. Its IUPAC name is 4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-(morpholin-4-ylmethyl)benzoic acid.

Molecular Properties

Compound Name4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-(morpholin-4-ylmethyl)benzoic acid
PubChem CID22264163
Molecular FormulaC25H30ClN3O5
Molecular Weight487.98 g/mol
Exact Mass487.19
IUPAC Name4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-(morpholin-4-ylmethyl)benzoic acid
SMILESO=C(O)c1ccc(OCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c(CN2CCOCC2)c1
InChIInChI=1S/C25H30ClN3O5/c26-22-4-1-19(2-5-22)16-27-7-9-29(10-8-27)24(30)18-34-23-6-3-20(25(31)32)15-21(23)17-28-11-13-33-14-12-28/h1-6,15H,7-14,16-18H2,(H,31,32)
InChIKeyNYDSOLSKDPRSGJ-UHFFFAOYSA-N
XLogP2.59
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.98
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-(morpholin-4-ylmethyl)benzoic acid with MolForge

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Related Compounds

4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzoic acid
CID 22265114
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,3,4-trifluorophenoxy)ethanone
CID 22264972
1-(4-benzylpiperazin-1-yl)-2-(2,4-dichlorophenoxy)ethanone
CID 1187384
3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 5169130
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-fluoro-5-(trifluoromethyl)phenoxy]ethanone
CID 22264713
2-[4-chloro-2-[[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetic acid
CID 11633154
(4-chlorophenyl)-[4-(morpholin-4-ylmethyl)phenyl]methanone
CID 24724233
2-(4-chloronaphthalen-1-yl)oxy-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 54158634
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone
CID 22265251
3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 2363825
2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-6-fluorobenzoic acid
CID 22264040
2-(2-chloro-4-nitrophenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22263902

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-(morpholin-4-ylmethyl)benzoic acid?
The IUPAC name of 4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-(morpholin-4-ylmethyl)benzoic acid (CID 22264163) is 4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-(morpholin-4-ylmethyl)benzoic acid.
What is the SMILES notation for 4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-(morpholin-4-ylmethyl)benzoic acid?
The canonical SMILES for 4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-(morpholin-4-ylmethyl)benzoic acid is O=C(O)c1ccc(OCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c(CN2CCOCC2)c1.
What is the InChIKey of 4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-(morpholin-4-ylmethyl)benzoic acid?
The InChIKey is NYDSOLSKDPRSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O5/c26-22-4-1-19(2-5-22)16-27-7-9-29(10-8-27)24(30)18-34-23-6-3-20(25(31)32)15-21(23)17-28-11-13-33-14-12-28/h1-6,15H,7-14,16-18H2,(H,31,32).
What are the key properties of 4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-(morpholin-4-ylmethyl)benzoic acid?
4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-(morpholin-4-ylmethyl)benzoic acid has a molecular weight of 487.98 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-(morpholin-4-ylmethyl)benzoic acid is sourced from PubChem (CID 22264163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).