[2-(4-ethoxyanilino)-2-oxoethyl] (3S)-1-[4-(2-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate

C28H28N2O7 — CID 124579995

IUPAC[2-(4-ethoxyanilino)-2-oxoethyl] (3S)-1-[4-(2-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Oc4ccccc4OC)cc3)C2)cc1
InChIInChI=1S/C28H28N2O7/c1-3-35-22-12-8-20(9-13-22)29-26(31)18-36-28(33)19-16-27(32)30(17-19)21-10-14-23(15-11-21)37-25-7-5-4-6-24(25)34-2/h4-15,19H,3,16-18H2,1-2H3,(H,29,31)/t19-/m0/s1
InChIKeyODJRDDBVLZNMKT-IBGZPJMESA-N
MW504.54 g/mol
LogP4.42
Rot. Bonds10

About [2-(4-ethoxyanilino)-2-oxoethyl] (3S)-1-[4-(2-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate

[2-(4-ethoxyanilino)-2-oxoethyl] (3S)-1-[4-(2-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 124579995) has the molecular formula C28H28N2O7 and a molecular weight of 504.54 g/mol. Its IUPAC name is [2-(4-ethoxyanilino)-2-oxoethyl] (3S)-1-[4-(2-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-ethoxyanilino)-2-oxoethyl] (3S)-1-[4-(2-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID124579995
Molecular FormulaC28H28N2O7
Molecular Weight504.54 g/mol
Exact Mass504.19
IUPAC Name[2-(4-ethoxyanilino)-2-oxoethyl] (3S)-1-[4-(2-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Oc4ccccc4OC)cc3)C2)cc1
InChIInChI=1S/C28H28N2O7/c1-3-35-22-12-8-20(9-13-22)29-26(31)18-36-28(33)19-16-27(32)30(17-19)21-10-14-23(15-11-21)37-25-7-5-4-6-24(25)34-2/h4-15,19H,3,16-18H2,1-2H3,(H,29,31)/t19-/m0/s1
InChIKeyODJRDDBVLZNMKT-IBGZPJMESA-N
XLogP4.42
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2-ethoxyanilino)-2-oxoethyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 29312460
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1084072
[2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-(4-naphthalen-1-yloxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579900
[2-(4-ethoxyanilino)-2-oxoethyl] 1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 6494155
[2-oxo-2-(4-phenoxyanilino)ethyl] (3R)-1-(4-naphthalen-1-yloxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124580240
[2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7282863
[2-(4-ethylanilino)-2-oxoethyl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3152277
[2-(4-ethoxyanilino)-2-oxoethyl] (3S)-1-naphthalen-1-yl-5-oxopyrrolidine-3-carboxylate
CID 32509787
[2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 124580233
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1084181
[2-(4-ethoxyanilino)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411502
[2-(3-methoxyphenyl)-2-oxoethyl] 1-[4-(2-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 11837806

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxyanilino)-2-oxoethyl] (3S)-1-[4-(2-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-ethoxyanilino)-2-oxoethyl] (3S)-1-[4-(2-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate (CID 124579995) is [2-(4-ethoxyanilino)-2-oxoethyl] (3S)-1-[4-(2-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-ethoxyanilino)-2-oxoethyl] (3S)-1-[4-(2-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-ethoxyanilino)-2-oxoethyl] (3S)-1-[4-(2-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate is CCOc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Oc4ccccc4OC)cc3)C2)cc1.
What is the InChIKey of [2-(4-ethoxyanilino)-2-oxoethyl] (3S)-1-[4-(2-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is ODJRDDBVLZNMKT-IBGZPJMESA-N. The full InChI is InChI=1S/C28H28N2O7/c1-3-35-22-12-8-20(9-13-22)29-26(31)18-36-28(33)19-16-27(32)30(17-19)21-10-14-23(15-11-21)37-25-7-5-4-6-24(25)34-2/h4-15,19H,3,16-18H2,1-2H3,(H,29,31)/t19-/m0/s1.
What are the key properties of [2-(4-ethoxyanilino)-2-oxoethyl] (3S)-1-[4-(2-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate?
[2-(4-ethoxyanilino)-2-oxoethyl] (3S)-1-[4-(2-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 504.54 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxyanilino)-2-oxoethyl] (3S)-1-[4-(2-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 124579995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).