(Z)-7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid

C22H27F2NO4 — CID 11452534

IUPAC(Z)-7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\CN1C(=O)CCC[C@@H]1/C=C/[C@@H](O)C(F)(F)c1ccccc1
InChIInChI=1S/C22H27F2NO4/c23-22(24,17-9-4-3-5-10-17)19(26)15-14-18-11-8-12-20(27)25(18)16-7-2-1-6-13-21(28)29/h2-5,7,9-10,14-15,18-19,26H,1,6,8,11-13,16H2,(H,28,29)/b7-2-,15-14+/t18-,19-/m1/s1
InChIKeyQFCZIIULIYGUEQ-JFCQQCJESA-N
MW407.46 g/mol
LogP3.89
Rot. Bonds10

About (Z)-7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid

(Z)-7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid (PubChem CID 11452534) has the molecular formula C22H27F2NO4 and a molecular weight of 407.46 g/mol. Its IUPAC name is (Z)-7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid
PubChem CID11452534
Molecular FormulaC22H27F2NO4
Molecular Weight407.46 g/mol
Exact Mass407.19
IUPAC Name(Z)-7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\CN1C(=O)CCC[C@@H]1/C=C/[C@@H](O)C(F)(F)c1ccccc1
InChIInChI=1S/C22H27F2NO4/c23-22(24,17-9-4-3-5-10-17)19(26)15-14-18-11-8-12-20(27)25(18)16-7-2-1-6-13-21(28)29/h2-5,7,9-10,14-15,18-19,26H,1,6,8,11-13,16H2,(H,28,29)/b7-2-,15-14+/t18-,19-/m1/s1
InChIKeyQFCZIIULIYGUEQ-JFCQQCJESA-N
XLogP3.89
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 53.89
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'}

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Related Compounds

CID 10202765
CID 10202765
CID 11742697
CID 11742697
CID 44269544
CID 44269544
CID 44289792
CID 44289792
CID 44289968
CID 44289968
CID 44289977
CID 44289977
CID 44400318
CID 44400318
CID 72949915
CID 72949915
CID 72950260
CID 72950260
CID 44269596
CID 44269596
CID 44289969
CID 44289969
CID 57392193
CID 57392193

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid (CID 11452534) is (Z)-7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid is O=C(O)CCC/C=C\CN1C(=O)CCC[C@@H]1/C=C/[C@@H](O)C(F)(F)c1ccccc1.
What is the InChIKey of (Z)-7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid?
The InChIKey is QFCZIIULIYGUEQ-JFCQQCJESA-N. The full InChI is InChI=1S/C22H27F2NO4/c23-22(24,17-9-4-3-5-10-17)19(26)15-14-18-11-8-12-20(27)25(18)16-7-2-1-6-13-21(28)29/h2-5,7,9-10,14-15,18-19,26H,1,6,8,11-13,16H2,(H,28,29)/b7-2-,15-14+/t18-,19-/m1/s1.
What are the key properties of (Z)-7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid?
(Z)-7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid has a molecular weight of 407.46 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid is sourced from PubChem (CID 11452534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).