[2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-naphthalen-2-yl-5-oxopyrrolidine-3-carboxylate

C23H18ClNO4 — CID 1040862

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-naphthalen-2-yl-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)[C@H]1CC(=O)N(c2ccc3ccccc3c2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C23H18ClNO4/c24-19-8-5-16(6-9-19)21(26)14-29-23(28)18-12-22(27)25(13-18)20-10-7-15-3-1-2-4-17(15)11-20/h1-11,18H,12-14H2/t18-/m0/s1
InChIKeyJMPFOOZMRKORGX-SFHVURJKSA-N
MW407.85 g/mol
LogP4.27
Rot. Bonds5

About [2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-naphthalen-2-yl-5-oxopyrrolidine-3-carboxylate

[2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-naphthalen-2-yl-5-oxopyrrolidine-3-carboxylate (PubChem CID 1040862) has the molecular formula C23H18ClNO4 and a molecular weight of 407.85 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-naphthalen-2-yl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-naphthalen-2-yl-5-oxopyrrolidine-3-carboxylate
PubChem CID1040862
Molecular FormulaC23H18ClNO4
Molecular Weight407.85 g/mol
Exact Mass407.09
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-naphthalen-2-yl-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)[C@H]1CC(=O)N(c2ccc3ccccc3c2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C23H18ClNO4/c24-19-8-5-16(6-9-19)21(26)14-29-23(28)18-12-22(27)25(13-18)20-10-7-15-3-1-2-4-17(15)11-20/h1-11,18H,12-14H2/t18-/m0/s1
InChIKeyJMPFOOZMRKORGX-SFHVURJKSA-N
XLogP4.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] 1-naphthalen-2-yl-5-oxopyrrolidine-3-carboxylate
CID 3119567
[2-(4-chlorophenyl)-2-oxoethyl] 1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 23824586
[2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1040869
[2-(4-chlorophenyl)-2-oxoethyl] (3R)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004262
[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2924865
[2-(4-chlorophenyl)-2-oxoethyl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 9498067
[2-(4-chlorophenyl)-2-oxoethyl] 5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 3325491
[2-(4-methylphenyl)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 41137052
[2-(4-bromophenyl)-2-oxoethyl] (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
CID 1102129
[2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-[3-[(2-ethylphenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 41137451
[2-oxo-2-(4-phenylphenyl)ethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 5039432
[2-(3-methoxyphenyl)-2-oxoethyl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 654046

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-naphthalen-2-yl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-naphthalen-2-yl-5-oxopyrrolidine-3-carboxylate (CID 1040862) is [2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-naphthalen-2-yl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-naphthalen-2-yl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-naphthalen-2-yl-5-oxopyrrolidine-3-carboxylate is O=C(COC(=O)[C@H]1CC(=O)N(c2ccc3ccccc3c2)C1)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-naphthalen-2-yl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is JMPFOOZMRKORGX-SFHVURJKSA-N. The full InChI is InChI=1S/C23H18ClNO4/c24-19-8-5-16(6-9-19)21(26)14-29-23(28)18-12-22(27)25(13-18)20-10-7-15-3-1-2-4-17(15)11-20/h1-11,18H,12-14H2/t18-/m0/s1.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-naphthalen-2-yl-5-oxopyrrolidine-3-carboxylate?
[2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-naphthalen-2-yl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 407.85 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-naphthalen-2-yl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 1040862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).