5-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)-5-oxopentanoic acid

C25H30N2O6 — CID 71489057

IUPAC5-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)-5-oxopentanoic acid
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)CC(CC(=O)O)c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C25H30N2O6/c1-3-33-25(31)19-4-8-21(9-5-19)26-12-14-27(15-13-26)23(28)16-20(17-24(29)30)18-6-10-22(32-2)11-7-18/h4-11,20H,3,12-17H2,1-2H3,(H,29,30)
InChIKeyAXEFFQQZBSYIIX-UHFFFAOYSA-N
MW454.52 g/mol
LogP3.17
Rot. Bonds9

About 5-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)-5-oxopentanoic acid

5-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)-5-oxopentanoic acid (PubChem CID 71489057) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is 5-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)-5-oxopentanoic acid
PubChem CID71489057
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name5-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)-5-oxopentanoic acid
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)CC(CC(=O)O)c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C25H30N2O6/c1-3-33-25(31)19-4-8-21(9-5-19)26-12-14-27(15-13-26)23(28)16-20(17-24(29)30)18-6-10-22(32-2)11-7-18/h4-11,20H,3,12-17H2,1-2H3,(H,29,30)
InChIKeyAXEFFQQZBSYIIX-UHFFFAOYSA-N
XLogP3.17
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)-5-oxopentanoic acid with MolForge

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Related Compounds

(3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropan-1-one
CID 92709137
ethyl 4-(4-pentanoylpiperazin-1-yl)benzoate
CID 110672913
3-(4-methoxyphenyl)-5-oxo-5-[4-(oxolane-2-carbonyl)piperazin-1-yl]pentanoic acid
CID 91953182
(3R)-3-(4-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)-3-pyrrol-1-ylpropan-1-one
CID 92709117
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3,3-diphenylpropan-1-one
CID 55919041
ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950
1-[3-(4-methoxyphenyl)pentanoyl]piperidine-4-carboxylic acid
CID 120684265
ethyl 4-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]amino]benzoate
CID 17469283
N-[1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]acetamide
CID 55919317
ethyl 4-[4-(4-methylbenzoyl)piperazin-1-yl]benzoate
CID 113079814
N-[(1S)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]methanesulfonamide
CID 100784572
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)-5-oxopentanoic acid?
The IUPAC name of 5-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)-5-oxopentanoic acid (CID 71489057) is 5-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)-5-oxopentanoic acid?
The canonical SMILES for 5-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)-5-oxopentanoic acid is CCOC(=O)c1ccc(N2CCN(C(=O)CC(CC(=O)O)c3ccc(OC)cc3)CC2)cc1.
What is the InChIKey of 5-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)-5-oxopentanoic acid?
The InChIKey is AXEFFQQZBSYIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-3-33-25(31)19-4-8-21(9-5-19)26-12-14-27(15-13-26)23(28)16-20(17-24(29)30)18-6-10-22(32-2)11-7-18/h4-11,20H,3,12-17H2,1-2H3,(H,29,30).
What are the key properties of 5-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)-5-oxopentanoic acid?
5-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)-5-oxopentanoic acid has a molecular weight of 454.52 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)-5-oxopentanoic acid is sourced from PubChem (CID 71489057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).