2-[4-[2-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid

C20H24ClNO5 — CID 22720067

IUPAC2-[4-[2-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid
SMILESO=C(O)COCCCCN1C(=O)CCC1/C=C/C(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C20H24ClNO5/c21-16-5-3-4-15(12-16)13-18(23)8-6-17-7-9-19(24)22(17)10-1-2-11-27-14-20(25)26/h3-6,8,12,17H,1-2,7,9-11,13-14H2,(H,25,26)/b8-6+
InChIKeyPZFPKOXKWFXYAW-SOFGYWHQSA-N
MW393.87 g/mol
LogP2.88
Rot. Bonds11

About 2-[4-[2-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid

2-[4-[2-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid (PubChem CID 22720067) has the molecular formula C20H24ClNO5 and a molecular weight of 393.87 g/mol. Its IUPAC name is 2-[4-[2-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid
PubChem CID22720067
Molecular FormulaC20H24ClNO5
Molecular Weight393.87 g/mol
Exact Mass393.13
IUPAC Name2-[4-[2-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid
SMILESO=C(O)COCCCCN1C(=O)CCC1/C=C/C(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C20H24ClNO5/c21-16-5-3-4-15(12-16)13-18(23)8-6-17-7-9-19(24)22(17)10-1-2-11-27-14-20(25)26/h3-6,8,12,17H,1-2,7,9-11,13-14H2,(H,25,26)/b8-6+
InChIKeyPZFPKOXKWFXYAW-SOFGYWHQSA-N
XLogP2.88
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[2-[4-(3-chlorophenyl)-3-oxobut-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate
CID 66885611
2-[4-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]butoxy]acetic acid
CID 67011205
7-[(2R)-2-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 20599056
7-[2-[(E)-2-[(3-chlorophenyl)methylsulfanyl]ethenyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 147986098
ethyl 7-[2-oxo-5-[(E)-3-oxo-4-phenylbut-1-enyl]pyrrolidin-1-yl]heptanoate
CID 20801282
(6R)-1-(4-hydroxybutyl)-6-[(E)-3-oxo-4-phenylbut-1-enyl]piperidin-2-one
CID 173142866
7-[(6R)-2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]heptanoic acid
CID 162286159
methyl 2-[4-[(2S)-2-[4-(3-chlorophenyl)-3-oxobutyl]-5-oxopyrrolidin-1-yl]butoxy]acetate
CID 10001575
2-[4-[(2R)-2-[(E)-8-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid
CID 142665682
7-[(2R)-2-[(E,3R)-3-(3-chlorophenyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10134349
2-[4-[2-[(3R)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid
CID 90988917
2-[4-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid
CID 67011385

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid?
The IUPAC name of 2-[4-[2-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid (CID 22720067) is 2-[4-[2-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid is O=C(O)COCCCCN1C(=O)CCC1/C=C/C(=O)Cc1cccc(Cl)c1.
What is the InChIKey of 2-[4-[2-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid?
The InChIKey is PZFPKOXKWFXYAW-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H24ClNO5/c21-16-5-3-4-15(12-16)13-18(23)8-6-17-7-9-19(24)22(17)10-1-2-11-27-14-20(25)26/h3-6,8,12,17H,1-2,7,9-11,13-14H2,(H,25,26)/b8-6+.
What are the key properties of 2-[4-[2-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid?
2-[4-[2-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid has a molecular weight of 393.87 g/mol, XLogP of 2.88, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid is sourced from PubChem (CID 22720067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).