7-[(2R)-2-[(E,3R)-3-(3-chlorophenyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid

C20H26ClNO4 — CID 10134349

IUPAC7-[(2R)-2-[(E,3R)-3-(3-chlorophenyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)c1cccc(Cl)c1
InChIInChI=1S/C20H26ClNO4/c21-16-7-5-6-15(14-16)18(23)11-9-17-10-12-19(24)22(17)13-4-2-1-3-8-20(25)26/h5-7,9,11,14,17-18,23H,1-4,8,10,12-13H2,(H,25,26)/b11-9+/t17-,18+/m0/s1
InChIKeyDWMXNFDXEJXLBP-QWXXHLNBSA-N
MW379.88 g/mol
LogP3.96
Rot. Bonds10

About 7-[(2R)-2-[(E,3R)-3-(3-chlorophenyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid

7-[(2R)-2-[(E,3R)-3-(3-chlorophenyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 10134349) has the molecular formula C20H26ClNO4 and a molecular weight of 379.88 g/mol. Its IUPAC name is 7-[(2R)-2-[(E,3R)-3-(3-chlorophenyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2R)-2-[(E,3R)-3-(3-chlorophenyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID10134349
Molecular FormulaC20H26ClNO4
Molecular Weight379.88 g/mol
Exact Mass379.16
IUPAC Name7-[(2R)-2-[(E,3R)-3-(3-chlorophenyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)c1cccc(Cl)c1
InChIInChI=1S/C20H26ClNO4/c21-16-7-5-6-15(14-16)18(23)11-9-17-10-12-19(24)22(17)13-4-2-1-3-8-20(25)26/h5-7,9,11,14,17-18,23H,1-4,8,10,12-13H2,(H,25,26)/b11-9+/t17-,18+/m0/s1
InChIKeyDWMXNFDXEJXLBP-QWXXHLNBSA-N
XLogP3.96
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.88
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[(2R)-2-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 20599056
7-[2-[(3R)-3-hydroxy-3-[3-(oxan-4-ylidenemethyl)phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 91289837
7-[2-[(3R)-3-hydroxy-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 91209252
7-[2-[(E)-2-[(3-chlorophenyl)methylsulfanyl]ethenyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 147986098
7-[(2S)-2-[(E)-4-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10237097
7-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
CID 11259326
7-[(2R)-2-[(3R)-3-hydroxy-3-[3-(4-hydroxy-2-methylphenyl)phenyl]prop-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
CID 91210869
7-[(2R)-2-[(3S)-3-hydroxy-4-(3-phenylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 91564388
7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(3-hydroxyphenyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10114921
7-[(2R)-2-[(E,3S)-3-hydroxy-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 90451597
7-[(2R)-2-[(3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 91560178
7-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 22394739

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-[(E,3R)-3-(3-chlorophenyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(2R)-2-[(E,3R)-3-(3-chlorophenyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid (CID 10134349) is 7-[(2R)-2-[(E,3R)-3-(3-chlorophenyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(2R)-2-[(E,3R)-3-(3-chlorophenyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(2R)-2-[(E,3R)-3-(3-chlorophenyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid is O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)c1cccc(Cl)c1.
What is the InChIKey of 7-[(2R)-2-[(E,3R)-3-(3-chlorophenyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is DWMXNFDXEJXLBP-QWXXHLNBSA-N. The full InChI is InChI=1S/C20H26ClNO4/c21-16-7-5-6-15(14-16)18(23)11-9-17-10-12-19(24)22(17)13-4-2-1-3-8-20(25)26/h5-7,9,11,14,17-18,23H,1-4,8,10,12-13H2,(H,25,26)/b11-9+/t17-,18+/m0/s1.
What are the key properties of 7-[(2R)-2-[(E,3R)-3-(3-chlorophenyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
7-[(2R)-2-[(E,3R)-3-(3-chlorophenyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 379.88 g/mol, XLogP of 3.96, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-[(E,3R)-3-(3-chlorophenyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 10134349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).