7-[2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid

C25H33NO4 — CID 144708768

IUPAC7-[2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESCC(CC#Cc1ccccc1)[C@@H](O)/C=C/C1CCC(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C25H33NO4/c1-20(10-9-13-21-11-5-4-6-12-21)23(27)17-15-22-16-18-24(28)26(22)19-8-3-2-7-14-25(29)30/h4-6,11-12,15,17,20,22-23,27H,2-3,7-8,10,14,16,18-19H2,1H3,(H,29,30)/b17-15+/t20?,22?,23-/m0/s1
InChIKeyDCDMUZOWXFURHT-CUWGTUJZSA-N
MW411.54 g/mol
LogP4.01
Rot. Bonds11

About 7-[2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid

7-[2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 144708768) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is 7-[2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID144708768
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Name7-[2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESCC(CC#Cc1ccccc1)[C@@H](O)/C=C/C1CCC(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C25H33NO4/c1-20(10-9-13-21-11-5-4-6-12-21)23(27)17-15-22-16-18-24(28)26(22)19-8-3-2-7-14-25(29)30/h4-6,11-12,15,17,20,22-23,27H,2-3,7-8,10,14,16,18-19H2,1H3,(H,29,30)/b17-15+/t20?,22?,23-/m0/s1
InChIKeyDCDMUZOWXFURHT-CUWGTUJZSA-N
XLogP4.01
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 54.01
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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
7-[(2R)-2-[(E,3S)-3-hydroxy-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 90451597
7-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 118896991
3-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid
CID 118896730
7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 118691782
methyl 5-[3-[(2R)-2-[(E,3S,4R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 86298371
methyl 5-[3-[(2R)-2-[(3S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 118896925
methyl 3-[3-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]benzoate
CID 118897023
4-[2-[2-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 118897044
4-[2-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 118897047
7-[2-oxo-5-[(E)-7-phenylhept-1-en-6-ynyl]pyrrolidin-1-yl]heptanoic acid
CID 129111476

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid (CID 144708768) is 7-[2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid is CC(CC#Cc1ccccc1)[C@@H](O)/C=C/C1CCC(=O)N1CCCCCCC(=O)O.
What is the InChIKey of 7-[2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is DCDMUZOWXFURHT-CUWGTUJZSA-N. The full InChI is InChI=1S/C25H33NO4/c1-20(10-9-13-21-11-5-4-6-12-21)23(27)17-15-22-16-18-24(28)26(22)19-8-3-2-7-14-25(29)30/h4-6,11-12,15,17,20,22-23,27H,2-3,7-8,10,14,16,18-19H2,1H3,(H,29,30)/b17-15+/t20?,22?,23-/m0/s1.
What are the key properties of 7-[2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
7-[2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 411.54 g/mol, XLogP of 4.01, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 144708768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).