7-[(2R)-2-[(E,3R)-4-(1-benzofuran-2-yl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid

C24H29F2NO5 — CID 67318373

IUPAC7-[(2R)-2-[(E,3R)-4-(1-benzofuran-2-yl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CCC[C@@H]1/C=C/[C@@H](O)C(F)(F)c1cc2ccccc2o1
InChIInChI=1S/C24H29F2NO5/c25-24(26,21-16-17-8-4-5-10-19(17)32-21)20(28)14-13-18-9-7-11-22(29)27(18)15-6-2-1-3-12-23(30)31/h4-5,8,10,13-14,16,18,20,28H,1-3,6-7,9,11-12,15H2,(H,30,31)/b14-13+/t18-,20-/m1/s1
InChIKeyADIAUQQKWOQBOV-JQBOOCOKSA-N
MW449.49 g/mol
LogP4.86
Rot. Bonds11

About 7-[(2R)-2-[(E,3R)-4-(1-benzofuran-2-yl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid

7-[(2R)-2-[(E,3R)-4-(1-benzofuran-2-yl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid (PubChem CID 67318373) has the molecular formula C24H29F2NO5 and a molecular weight of 449.49 g/mol. Its IUPAC name is 7-[(2R)-2-[(E,3R)-4-(1-benzofuran-2-yl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2R)-2-[(E,3R)-4-(1-benzofuran-2-yl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
PubChem CID67318373
Molecular FormulaC24H29F2NO5
Molecular Weight449.49 g/mol
Exact Mass449.20
IUPAC Name7-[(2R)-2-[(E,3R)-4-(1-benzofuran-2-yl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CCC[C@@H]1/C=C/[C@@H](O)C(F)(F)c1cc2ccccc2o1
InChIInChI=1S/C24H29F2NO5/c25-24(26,21-16-17-8-4-5-10-19(17)32-21)20(28)14-13-18-9-7-11-22(29)27(18)15-6-2-1-3-12-23(30)31/h4-5,8,10,13-14,16,18,20,28H,1-3,6-7,9,11-12,15H2,(H,30,31)/b14-13+/t18-,20-/m1/s1
InChIKeyADIAUQQKWOQBOV-JQBOOCOKSA-N
XLogP4.86
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3R)-4-(1-benzothiophen-2-yl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
CID 67318774
7-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
CID 11259326
4-[4-[(2R)-1-(6-carboxyhexyl)-6-oxopiperidin-2-yl]-2-hydroxybut-3-enyl]benzoic acid
CID 162281726
(6R)-6-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]piperidin-2-one
CID 11464654
7-[2-[(3R)-3-hydroxyoct-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
CID 91518834
7-[(2R)-2-(3-hydroxyoct-1-enyl)-6-oxopiperidin-1-yl]heptanoic acid
CID 69020366
7-[(2R)-2-[(E)-4-(3-ethylthiophen-2-yl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
CID 71121740
7-[(2R)-2-[(3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 91560178
7-[(2R)-2-[(3S)-4-(2-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 91563446
7-[(6R)-2-oxo-6-[(E)-4-phenylbut-1-enyl]piperidin-1-yl]heptanoic acid
CID 149297303
7-[(6R)-2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]heptanoic acid
CID 162286159
7-[(2R)-2-[(3S)-3-hydroxy-4-(3-phenylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 91564388

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-[(E,3R)-4-(1-benzofuran-2-yl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(2R)-2-[(E,3R)-4-(1-benzofuran-2-yl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid (CID 67318373) is 7-[(2R)-2-[(E,3R)-4-(1-benzofuran-2-yl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(2R)-2-[(E,3R)-4-(1-benzofuran-2-yl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(2R)-2-[(E,3R)-4-(1-benzofuran-2-yl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid is O=C(O)CCCCCCN1C(=O)CCC[C@@H]1/C=C/[C@@H](O)C(F)(F)c1cc2ccccc2o1.
What is the InChIKey of 7-[(2R)-2-[(E,3R)-4-(1-benzofuran-2-yl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid?
The InChIKey is ADIAUQQKWOQBOV-JQBOOCOKSA-N. The full InChI is InChI=1S/C24H29F2NO5/c25-24(26,21-16-17-8-4-5-10-19(17)32-21)20(28)14-13-18-9-7-11-22(29)27(18)15-6-2-1-3-12-23(30)31/h4-5,8,10,13-14,16,18,20,28H,1-3,6-7,9,11-12,15H2,(H,30,31)/b14-13+/t18-,20-/m1/s1.
What are the key properties of 7-[(2R)-2-[(E,3R)-4-(1-benzofuran-2-yl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid?
7-[(2R)-2-[(E,3R)-4-(1-benzofuran-2-yl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid has a molecular weight of 449.49 g/mol, XLogP of 4.86, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-[(E,3R)-4-(1-benzofuran-2-yl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid is sourced from PubChem (CID 67318373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).