[2-(2,4-dichlorophenyl)-2-oxoethyl] (3R)-5-oxo-1-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxylate

C26H21Cl2NO5 — CID 126007020

IUPAC[2-(2,4-dichlorophenyl)-2-oxoethyl] (3R)-5-oxo-1-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxylate
SMILESO=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(OCc3ccccc3)cc2)C1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H21Cl2NO5/c27-19-6-11-22(23(28)13-19)24(30)16-34-26(32)18-12-25(31)29(14-18)20-7-9-21(10-8-20)33-15-17-4-2-1-3-5-17/h1-11,13,18H,12,14-16H2/t18-/m1/s1
InChIKeyYBRHOFXFORYVPG-GOSISDBHSA-N
MW498.36 g/mol
LogP5.35
Rot. Bonds8

About [2-(2,4-dichlorophenyl)-2-oxoethyl] (3R)-5-oxo-1-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxylate

[2-(2,4-dichlorophenyl)-2-oxoethyl] (3R)-5-oxo-1-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxylate (PubChem CID 126007020) has the molecular formula C26H21Cl2NO5 and a molecular weight of 498.36 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] (3R)-5-oxo-1-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-2-oxoethyl] (3R)-5-oxo-1-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxylate
PubChem CID126007020
Molecular FormulaC26H21Cl2NO5
Molecular Weight498.36 g/mol
Exact Mass497.08
IUPAC Name[2-(2,4-dichlorophenyl)-2-oxoethyl] (3R)-5-oxo-1-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxylate
SMILESO=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(OCc3ccccc3)cc2)C1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H21Cl2NO5/c27-19-6-11-22(23(28)13-19)24(30)16-34-26(32)18-12-25(31)29(14-18)20-7-9-21(10-8-20)33-15-17-4-2-1-3-5-17/h1-11,13,18H,12,14-16H2/t18-/m1/s1
InChIKeyYBRHOFXFORYVPG-GOSISDBHSA-N
XLogP5.35
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.36
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-oxo-1-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 2968114
methyl (3R)-1-[4-[(4-chlorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 1272534
methyl 1-[4-[(4-chlorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 5165669
1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 3514336
[2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-[(4-bromophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 126007311
(3S)-1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 1079958
2-phenylethyl (3R)-1-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 91215206
[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2924865
(2-chloro-6-fluorophenyl)methyl 1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 3392488
[2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-naphthalen-2-yl-5-oxopyrrolidine-3-carboxylate
CID 1040862
[2-(2,5-dichloroanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 46794040
[2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 124548795

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] (3R)-5-oxo-1-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] (3R)-5-oxo-1-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxylate (CID 126007020) is [2-(2,4-dichlorophenyl)-2-oxoethyl] (3R)-5-oxo-1-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-oxoethyl] (3R)-5-oxo-1-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2,4-dichlorophenyl)-2-oxoethyl] (3R)-5-oxo-1-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxylate is O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(OCc3ccccc3)cc2)C1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-(2,4-dichlorophenyl)-2-oxoethyl] (3R)-5-oxo-1-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxylate?
The InChIKey is YBRHOFXFORYVPG-GOSISDBHSA-N. The full InChI is InChI=1S/C26H21Cl2NO5/c27-19-6-11-22(23(28)13-19)24(30)16-34-26(32)18-12-25(31)29(14-18)20-7-9-21(10-8-20)33-15-17-4-2-1-3-5-17/h1-11,13,18H,12,14-16H2/t18-/m1/s1.
What are the key properties of [2-(2,4-dichlorophenyl)-2-oxoethyl] (3R)-5-oxo-1-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxylate?
[2-(2,4-dichlorophenyl)-2-oxoethyl] (3R)-5-oxo-1-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxylate has a molecular weight of 498.36 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)-2-oxoethyl] (3R)-5-oxo-1-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 126007020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).