7-[3,3-difluoro-5-[7-(3-hydroxy-4-methylphenyl)heptyl]-2-oxopyrrolidin-1-yl]heptanoic acid

C25H37F2NO4 — CID 146327414

IUPAC7-[3,3-difluoro-5-[7-(3-hydroxy-4-methylphenyl)heptyl]-2-oxopyrrolidin-1-yl]heptanoic acid
SMILESCc1ccc(CCCCCCCC2CC(F)(F)C(=O)N2CCCCCCC(=O)O)cc1O
InChIInChI=1S/C25H37F2NO4/c1-19-14-15-20(17-22(19)29)11-7-3-2-4-8-12-21-18-25(26,27)24(32)28(21)16-10-6-5-9-13-23(30)31/h14-15,17,21,29H,2-13,16,18H2,1H3,(H,30,31)
InChIKeyRFBWAICVSYFQHI-UHFFFAOYSA-N
MW453.57 g/mol
LogP5.86
Rot. Bonds15

About 7-[3,3-difluoro-5-[7-(3-hydroxy-4-methylphenyl)heptyl]-2-oxopyrrolidin-1-yl]heptanoic acid

7-[3,3-difluoro-5-[7-(3-hydroxy-4-methylphenyl)heptyl]-2-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 146327414) has the molecular formula C25H37F2NO4 and a molecular weight of 453.57 g/mol. Its IUPAC name is 7-[3,3-difluoro-5-[7-(3-hydroxy-4-methylphenyl)heptyl]-2-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[3,3-difluoro-5-[7-(3-hydroxy-4-methylphenyl)heptyl]-2-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID146327414
Molecular FormulaC25H37F2NO4
Molecular Weight453.57 g/mol
Exact Mass453.27
IUPAC Name7-[3,3-difluoro-5-[7-(3-hydroxy-4-methylphenyl)heptyl]-2-oxopyrrolidin-1-yl]heptanoic acid
SMILESCc1ccc(CCCCCCCC2CC(F)(F)C(=O)N2CCCCCCC(=O)O)cc1O
InChIInChI=1S/C25H37F2NO4/c1-19-14-15-20(17-22(19)29)11-7-3-2-4-8-12-21-18-25(26,27)24(32)28(21)16-10-6-5-9-13-23(30)31/h14-15,17,21,29H,2-13,16,18H2,1H3,(H,30,31)
InChIKeyRFBWAICVSYFQHI-UHFFFAOYSA-N
XLogP5.86
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.57
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3,3-difluoro-5-[7-(3-hydroxy-4-methylphenyl)heptyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[3,3-difluoro-5-[7-(3-hydroxy-4-methylphenyl)heptyl]-2-oxopyrrolidin-1-yl]heptanoic acid (CID 146327414) is 7-[3,3-difluoro-5-[7-(3-hydroxy-4-methylphenyl)heptyl]-2-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[3,3-difluoro-5-[7-(3-hydroxy-4-methylphenyl)heptyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[3,3-difluoro-5-[7-(3-hydroxy-4-methylphenyl)heptyl]-2-oxopyrrolidin-1-yl]heptanoic acid is Cc1ccc(CCCCCCCC2CC(F)(F)C(=O)N2CCCCCCC(=O)O)cc1O.
What is the InChIKey of 7-[3,3-difluoro-5-[7-(3-hydroxy-4-methylphenyl)heptyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is RFBWAICVSYFQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F2NO4/c1-19-14-15-20(17-22(19)29)11-7-3-2-4-8-12-21-18-25(26,27)24(32)28(21)16-10-6-5-9-13-23(30)31/h14-15,17,21,29H,2-13,16,18H2,1H3,(H,30,31).
What are the key properties of 7-[3,3-difluoro-5-[7-(3-hydroxy-4-methylphenyl)heptyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
7-[3,3-difluoro-5-[7-(3-hydroxy-4-methylphenyl)heptyl]-2-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 453.57 g/mol, XLogP of 5.86, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3,3-difluoro-5-[7-(3-hydroxy-4-methylphenyl)heptyl]-2-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 146327414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).