ethyl 4-[3-(2,4-dichlorophenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate

C18H18Cl2N2O5 — CID 110581690

IUPACethyl 4-[3-(2,4-dichlorophenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)C(O)=C(c3ccc(Cl)cc3Cl)C2=O)CC1
InChIInChI=1S/C18H18Cl2N2O5/c1-2-27-18(26)21-7-5-11(6-8-21)22-16(24)14(15(23)17(22)25)12-4-3-10(19)9-13(12)20/h3-4,9,11,23H,2,5-8H2,1H3
InChIKeyUKQCQSHMBVNUJD-UHFFFAOYSA-N
MW413.26 g/mol
LogP3.25
Rot. Bonds3

About ethyl 4-[3-(2,4-dichlorophenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate

ethyl 4-[3-(2,4-dichlorophenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate (PubChem CID 110581690) has the molecular formula C18H18Cl2N2O5 and a molecular weight of 413.26 g/mol. Its IUPAC name is ethyl 4-[3-(2,4-dichlorophenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2,4-dichlorophenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
PubChem CID110581690
Molecular FormulaC18H18Cl2N2O5
Molecular Weight413.26 g/mol
Exact Mass412.06
IUPAC Nameethyl 4-[3-(2,4-dichlorophenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)C(O)=C(c3ccc(Cl)cc3Cl)C2=O)CC1
InChIInChI=1S/C18H18Cl2N2O5/c1-2-27-18(26)21-7-5-11(6-8-21)22-16(24)14(15(23)17(22)25)12-4-3-10(19)9-13(12)20/h3-4,9,11,23H,2,5-8H2,1H3
InChIKeyUKQCQSHMBVNUJD-UHFFFAOYSA-N
XLogP3.25
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.26
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-(3,4-dimethoxyphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
CID 110581425
ethyl 4-[3-(2,4-dimethylphenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
CID 110577937
ethyl 4-[4-(5-chloro-2-oxo-3H-indol-1-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 56642746
ethyl 4-[3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
CID 110577931
ethyl 4-[3-chloro-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
CID 110580638
ethyl (6R)-3-cyclopropyl-6-(2,4-dichlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651025
ethyl 4-[[2-(5-chloro-1,3-dioxoisoindol-2-yl)acetyl]amino]piperidine-1-carboxylate
CID 113201492
ethyl 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate
CID 67505048
ethyl 4-[[(2,4-dichlorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 24789441
ethyl 4-[3-(4-ethylpiperazin-1-yl)-4-(4-methylphenyl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
CID 110571712
3-(2,4-dichlorophenyl)-4-hydroxy-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110581784
ethyl 4-[5-[(2-fluorophenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate
CID 46253372

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2,4-dichlorophenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(2,4-dichlorophenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate (CID 110581690) is ethyl 4-[3-(2,4-dichlorophenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2,4-dichlorophenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(2,4-dichlorophenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2C(=O)C(O)=C(c3ccc(Cl)cc3Cl)C2=O)CC1.
What is the InChIKey of ethyl 4-[3-(2,4-dichlorophenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate?
The InChIKey is UKQCQSHMBVNUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O5/c1-2-27-18(26)21-7-5-11(6-8-21)22-16(24)14(15(23)17(22)25)12-4-3-10(19)9-13(12)20/h3-4,9,11,23H,2,5-8H2,1H3.
What are the key properties of ethyl 4-[3-(2,4-dichlorophenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate?
ethyl 4-[3-(2,4-dichlorophenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate has a molecular weight of 413.26 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2,4-dichlorophenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 110581690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).