7-[2-oxo-5-[(E)-7-phenylhept-1-en-6-ynyl]pyrrolidin-1-yl]heptanoic acid

C24H31NO3 — CID 129111476

IUPAC7-[2-oxo-5-[(E)-7-phenylhept-1-en-6-ynyl]pyrrolidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CCC1/C=C/CCCC#Cc1ccccc1
InChIInChI=1S/C24H31NO3/c26-23-19-18-22(25(23)20-12-5-4-11-17-24(27)28)16-10-3-1-2-7-13-21-14-8-6-9-15-21/h6,8-10,14-16,22H,1-5,11-12,17-20H2,(H,27,28)/b16-10+
InChIKeyBHRFKBXAJXLDTG-MHWRWJLKSA-N
MW381.52 g/mol
LogP4.79
Rot. Bonds11

About 7-[2-oxo-5-[(E)-7-phenylhept-1-en-6-ynyl]pyrrolidin-1-yl]heptanoic acid

7-[2-oxo-5-[(E)-7-phenylhept-1-en-6-ynyl]pyrrolidin-1-yl]heptanoic acid (PubChem CID 129111476) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is 7-[2-oxo-5-[(E)-7-phenylhept-1-en-6-ynyl]pyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[2-oxo-5-[(E)-7-phenylhept-1-en-6-ynyl]pyrrolidin-1-yl]heptanoic acid
PubChem CID129111476
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name7-[2-oxo-5-[(E)-7-phenylhept-1-en-6-ynyl]pyrrolidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CCC1/C=C/CCCC#Cc1ccccc1
InChIInChI=1S/C24H31NO3/c26-23-19-18-22(25(23)20-12-5-4-11-17-24(27)28)16-10-3-1-2-7-13-21-14-8-6-9-15-21/h6,8-10,14-16,22H,1-5,11-12,17-20H2,(H,27,28)/b16-10+
InChIKeyBHRFKBXAJXLDTG-MHWRWJLKSA-N
XLogP4.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[(2R)-2-[(E,3S)-3-hydroxy-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 90451597
7-[2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 144708768
7-[(2S)-2-[(E)-4-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10237097
7-[(6R)-2-oxo-6-[(E)-4-phenylbut-1-enyl]piperidin-1-yl]heptanoic acid
CID 149297303
methyl 7-[(2R)-2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate;methyl 7-[(2R)-2-[(E,3S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 160640247
methyl 7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 118896960
methyl 7-[(2R)-2-[(E,3S)-3-hydroxy-5-phenylpent-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 90451595
7-[(2R)-2-ethenyl-5-oxopyrrolidin-1-yl]heptanoic acid
CID 167175811
7-[(2R)-2-[(3S)-3-hydroxy-4-(3-phenylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 91564388
7-[(2R)-2-[(3S)-4-(2-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 91563446
7-[3,3-difluoro-5-[(E)-oct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 144778345
7-[(2R)-2-[(E,3R)-3-(3-chlorophenyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10134349

Frequently Asked Questions

What is the IUPAC name of 7-[2-oxo-5-[(E)-7-phenylhept-1-en-6-ynyl]pyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[2-oxo-5-[(E)-7-phenylhept-1-en-6-ynyl]pyrrolidin-1-yl]heptanoic acid (CID 129111476) is 7-[2-oxo-5-[(E)-7-phenylhept-1-en-6-ynyl]pyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[2-oxo-5-[(E)-7-phenylhept-1-en-6-ynyl]pyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[2-oxo-5-[(E)-7-phenylhept-1-en-6-ynyl]pyrrolidin-1-yl]heptanoic acid is O=C(O)CCCCCCN1C(=O)CCC1/C=C/CCCC#Cc1ccccc1.
What is the InChIKey of 7-[2-oxo-5-[(E)-7-phenylhept-1-en-6-ynyl]pyrrolidin-1-yl]heptanoic acid?
The InChIKey is BHRFKBXAJXLDTG-MHWRWJLKSA-N. The full InChI is InChI=1S/C24H31NO3/c26-23-19-18-22(25(23)20-12-5-4-11-17-24(27)28)16-10-3-1-2-7-13-21-14-8-6-9-15-21/h6,8-10,14-16,22H,1-5,11-12,17-20H2,(H,27,28)/b16-10+.
What are the key properties of 7-[2-oxo-5-[(E)-7-phenylhept-1-en-6-ynyl]pyrrolidin-1-yl]heptanoic acid?
7-[2-oxo-5-[(E)-7-phenylhept-1-en-6-ynyl]pyrrolidin-1-yl]heptanoic acid has a molecular weight of 381.52 g/mol, XLogP of 4.79, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-oxo-5-[(E)-7-phenylhept-1-en-6-ynyl]pyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 129111476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).