7-[(5R)-5-[(3R,4S)-7-(3-chlorophenyl)-3-hydroxy-4-methylhept-1-enyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoic acid

C25H34ClF2NO4 — CID 118160184

IUPAC7-[(5R)-5-[(3R,4S)-7-(3-chlorophenyl)-3-hydroxy-4-methylhept-1-enyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoic acid
SMILESC[C@@H](CCCc1cccc(Cl)c1)[C@@H](O)C=C[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C25H34ClF2NO4/c1-18(8-6-9-19-10-7-11-20(26)16-19)22(30)14-13-21-17-25(27,28)24(33)29(21)15-5-3-2-4-12-23(31)32/h7,10-11,13-14,16,18,21-22,30H,2-6,8-9,12,15,17H2,1H3,(H,31,32)/t18-,21-,22-/m0/s1
InChIKeyKTXRWMUFYLWPKC-NYVOZVTQSA-N
MW486.00 g/mol
LogP5.49
Rot. Bonds14

About 7-[(5R)-5-[(3R,4S)-7-(3-chlorophenyl)-3-hydroxy-4-methylhept-1-enyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoic acid

7-[(5R)-5-[(3R,4S)-7-(3-chlorophenyl)-3-hydroxy-4-methylhept-1-enyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 118160184) has the molecular formula C25H34ClF2NO4 and a molecular weight of 486.00 g/mol. Its IUPAC name is 7-[(5R)-5-[(3R,4S)-7-(3-chlorophenyl)-3-hydroxy-4-methylhept-1-enyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(5R)-5-[(3R,4S)-7-(3-chlorophenyl)-3-hydroxy-4-methylhept-1-enyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID118160184
Molecular FormulaC25H34ClF2NO4
Molecular Weight486.00 g/mol
Exact Mass485.21
IUPAC Name7-[(5R)-5-[(3R,4S)-7-(3-chlorophenyl)-3-hydroxy-4-methylhept-1-enyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoic acid
SMILESC[C@@H](CCCc1cccc(Cl)c1)[C@@H](O)C=C[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C25H34ClF2NO4/c1-18(8-6-9-19-10-7-11-20(26)16-19)22(30)14-13-21-17-25(27,28)24(33)29(21)15-5-3-2-4-12-23(31)32/h7,10-11,13-14,16,18,21-22,30H,2-6,8-9,12,15,17H2,1H3,(H,31,32)/t18-,21-,22-/m0/s1
InChIKeyKTXRWMUFYLWPKC-NYVOZVTQSA-N
XLogP5.49
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.00
LogP ≤ 55.49
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'}

Analyze 7-[(5R)-5-[(3R,4S)-7-(3-chlorophenyl)-3-hydroxy-4-methylhept-1-enyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(5R)-5-[(3R,4S)-7-(3-chlorophenyl)-3-hydroxy-4-methylhept-1-enyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(5R)-5-[(3R,4S)-7-(3-chlorophenyl)-3-hydroxy-4-methylhept-1-enyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoic acid (CID 118160184) is 7-[(5R)-5-[(3R,4S)-7-(3-chlorophenyl)-3-hydroxy-4-methylhept-1-enyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(5R)-5-[(3R,4S)-7-(3-chlorophenyl)-3-hydroxy-4-methylhept-1-enyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(5R)-5-[(3R,4S)-7-(3-chlorophenyl)-3-hydroxy-4-methylhept-1-enyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoic acid is C[C@@H](CCCc1cccc(Cl)c1)[C@@H](O)C=C[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)O.
What is the InChIKey of 7-[(5R)-5-[(3R,4S)-7-(3-chlorophenyl)-3-hydroxy-4-methylhept-1-enyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is KTXRWMUFYLWPKC-NYVOZVTQSA-N. The full InChI is InChI=1S/C25H34ClF2NO4/c1-18(8-6-9-19-10-7-11-20(26)16-19)22(30)14-13-21-17-25(27,28)24(33)29(21)15-5-3-2-4-12-23(31)32/h7,10-11,13-14,16,18,21-22,30H,2-6,8-9,12,15,17H2,1H3,(H,31,32)/t18-,21-,22-/m0/s1.
What are the key properties of 7-[(5R)-5-[(3R,4S)-7-(3-chlorophenyl)-3-hydroxy-4-methylhept-1-enyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoic acid?
7-[(5R)-5-[(3R,4S)-7-(3-chlorophenyl)-3-hydroxy-4-methylhept-1-enyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 486.00 g/mol, XLogP of 5.49, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5R)-5-[(3R,4S)-7-(3-chlorophenyl)-3-hydroxy-4-methylhept-1-enyl]-3,3-difluoro-2-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 118160184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).