(3S)-N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide

C21H23ClN2O4 — CID 52577868

IUPAC(3S)-N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc(Oc2ccc(Cl)cc2NC(=O)[C@H]2CC(=O)N(CC)C2)cc1
InChIInChI=1S/C21H23ClN2O4/c1-3-24-13-14(11-20(24)25)21(26)23-18-12-15(22)5-10-19(18)28-17-8-6-16(7-9-17)27-4-2/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,23,26)/t14-/m0/s1
InChIKeyYDVUOJDESRZAIZ-AWEZNQCLSA-N
MW402.88 g/mol
LogP4.34
Rot. Bonds7

About (3S)-N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide

(3S)-N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 52577868) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is (3S)-N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
PubChem CID52577868
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name(3S)-N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc(Oc2ccc(Cl)cc2NC(=O)[C@H]2CC(=O)N(CC)C2)cc1
InChIInChI=1S/C21H23ClN2O4/c1-3-24-13-14(11-20(24)25)21(26)23-18-12-15(22)5-10-19(18)28-17-8-6-16(7-9-17)27-4-2/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,23,26)/t14-/m0/s1
InChIKeyYDVUOJDESRZAIZ-AWEZNQCLSA-N
XLogP4.34
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-chloro-2-phenoxyphenyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 60529604
(3R)-N-[4-(2-chlorophenoxy)phenyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 52578120
1-[(4-chlorophenyl)methyl]-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113183756
(3R)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 51937772
N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 46820076
N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55445766
(3S)-N-(5-chloro-2-methoxyphenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 26094799
(3S)-N-(2,5-dichlorophenyl)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1260559
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 16549182
(3S)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 26526374
N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-1-(5-cyano-2-pyridinyl)piperidine-4-carboxamide
CID 46690243
N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]pentanamide
CID 2563930

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide (CID 52577868) is (3S)-N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide is CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)[C@H]2CC(=O)N(CC)C2)cc1.
What is the InChIKey of (3S)-N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is YDVUOJDESRZAIZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-3-24-13-14(11-20(24)25)21(26)23-18-12-15(22)5-10-19(18)28-17-8-6-16(7-9-17)27-4-2/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,23,26)/t14-/m0/s1.
What are the key properties of (3S)-N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 402.88 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 52577868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).