2-[4-[(E)-[5-(4-chlorophenyl)imino-1-ethyl-4-hydroxy-2-oxopyrrolidin-3-ylidene]methyl]-2-methoxyphenoxy]propanoic acid

C23H23ClN2O6 — CID 21216073

IUPAC2-[4-[(E)-[5-(4-chlorophenyl)imino-1-ethyl-4-hydroxy-2-oxopyrrolidin-3-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
SMILESCCN1C(=O)/C(=C/c2ccc(OC(C)C(=O)O)c(OC)c2)C(O)/C1=N/c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN2O6/c1-4-26-21(25-16-8-6-15(24)7-9-16)20(27)17(22(26)28)11-14-5-10-18(19(12-14)31-3)32-13(2)23(29)30/h5-13,20,27H,4H2,1-3H3,(H,29,30)/b17-11+,25-21-
InChIKeyIFAIVRQPMKMSRK-UNGVNWCMSA-N
MW458.90 g/mol
LogP3.54
Rot. Bonds7

About 2-[4-[(E)-[5-(4-chlorophenyl)imino-1-ethyl-4-hydroxy-2-oxopyrrolidin-3-ylidene]methyl]-2-methoxyphenoxy]propanoic acid

2-[4-[(E)-[5-(4-chlorophenyl)imino-1-ethyl-4-hydroxy-2-oxopyrrolidin-3-ylidene]methyl]-2-methoxyphenoxy]propanoic acid (PubChem CID 21216073) has the molecular formula C23H23ClN2O6 and a molecular weight of 458.90 g/mol. Its IUPAC name is 2-[4-[(E)-[5-(4-chlorophenyl)imino-1-ethyl-4-hydroxy-2-oxopyrrolidin-3-ylidene]methyl]-2-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[(E)-[5-(4-chlorophenyl)imino-1-ethyl-4-hydroxy-2-oxopyrrolidin-3-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
PubChem CID21216073
Molecular FormulaC23H23ClN2O6
Molecular Weight458.90 g/mol
Exact Mass458.12
IUPAC Name2-[4-[(E)-[5-(4-chlorophenyl)imino-1-ethyl-4-hydroxy-2-oxopyrrolidin-3-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
SMILESCCN1C(=O)/C(=C/c2ccc(OC(C)C(=O)O)c(OC)c2)C(O)/C1=N/c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN2O6/c1-4-26-21(25-16-8-6-15(24)7-9-16)20(27)17(22(26)28)11-14-5-10-18(19(12-14)31-3)32-13(2)23(29)30/h5-13,20,27H,4H2,1-3H3,(H,29,30)/b17-11+,25-21-
InChIKeyIFAIVRQPMKMSRK-UNGVNWCMSA-N
XLogP3.54
TPSA108.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid
CID 126026031
(2S)-2-[4-[(Z)-[2-(4-ethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126018597
(2R)-2-[4-[(Z)-[2-[4-(dimethylamino)phenyl]imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126027159
(2R)-2-[4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid
CID 1324184
2-[4-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid
CID 11988149
(2S)-2-[4-[(E)-[2-(4-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 6351327
4-[[(5E)-5-[[4-[(1S)-1-carboxyethoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 40989527
(2R)-2-[2-methoxy-4-[(E)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 40989481
(2S)-2-[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenoxy]propanoic acid
CID 126026939
(2R)-2-[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid
CID 7046808
(2R)-2-[2-methoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 126016233
(2R)-2-[4-[(3-chlorophenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126017797

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[5-(4-chlorophenyl)imino-1-ethyl-4-hydroxy-2-oxopyrrolidin-3-ylidene]methyl]-2-methoxyphenoxy]propanoic acid?
The IUPAC name of 2-[4-[(E)-[5-(4-chlorophenyl)imino-1-ethyl-4-hydroxy-2-oxopyrrolidin-3-ylidene]methyl]-2-methoxyphenoxy]propanoic acid (CID 21216073) is 2-[4-[(E)-[5-(4-chlorophenyl)imino-1-ethyl-4-hydroxy-2-oxopyrrolidin-3-ylidene]methyl]-2-methoxyphenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[(E)-[5-(4-chlorophenyl)imino-1-ethyl-4-hydroxy-2-oxopyrrolidin-3-ylidene]methyl]-2-methoxyphenoxy]propanoic acid?
The canonical SMILES for 2-[4-[(E)-[5-(4-chlorophenyl)imino-1-ethyl-4-hydroxy-2-oxopyrrolidin-3-ylidene]methyl]-2-methoxyphenoxy]propanoic acid is CCN1C(=O)/C(=C/c2ccc(OC(C)C(=O)O)c(OC)c2)C(O)/C1=N/c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-[(E)-[5-(4-chlorophenyl)imino-1-ethyl-4-hydroxy-2-oxopyrrolidin-3-ylidene]methyl]-2-methoxyphenoxy]propanoic acid?
The InChIKey is IFAIVRQPMKMSRK-UNGVNWCMSA-N. The full InChI is InChI=1S/C23H23ClN2O6/c1-4-26-21(25-16-8-6-15(24)7-9-16)20(27)17(22(26)28)11-14-5-10-18(19(12-14)31-3)32-13(2)23(29)30/h5-13,20,27H,4H2,1-3H3,(H,29,30)/b17-11+,25-21-.
What are the key properties of 2-[4-[(E)-[5-(4-chlorophenyl)imino-1-ethyl-4-hydroxy-2-oxopyrrolidin-3-ylidene]methyl]-2-methoxyphenoxy]propanoic acid?
2-[4-[(E)-[5-(4-chlorophenyl)imino-1-ethyl-4-hydroxy-2-oxopyrrolidin-3-ylidene]methyl]-2-methoxyphenoxy]propanoic acid has a molecular weight of 458.90 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[5-(4-chlorophenyl)imino-1-ethyl-4-hydroxy-2-oxopyrrolidin-3-ylidene]methyl]-2-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 21216073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).