7-[(2R)-2-[4-(2-fluorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid

C22H28FNO4 — CID 162281733

IUPAC7-[(2R)-2-[4-(2-fluorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid
SMILESO=C(O)CCCC=CCN1C(=O)CCC[C@@H]1C=CC(O)Cc1ccccc1F
InChIInChI=1S/C22H28FNO4/c23-20-10-5-4-8-17(20)16-19(25)14-13-18-9-7-11-21(26)24(18)15-6-2-1-3-12-22(27)28/h2,4-6,8,10,13-14,18-19,25H,1,3,7,9,11-12,15-16H2,(H,27,28)/t18-,19?/m1/s1
InChIKeyDUISTGHYODFJCI-MRTLOADZSA-N
MW389.47 g/mol
LogP3.48
Rot. Bonds10

About 7-[(2R)-2-[4-(2-fluorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid

7-[(2R)-2-[4-(2-fluorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid (PubChem CID 162281733) has the molecular formula C22H28FNO4 and a molecular weight of 389.47 g/mol. Its IUPAC name is 7-[(2R)-2-[4-(2-fluorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(2R)-2-[4-(2-fluorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid
PubChem CID162281733
Molecular FormulaC22H28FNO4
Molecular Weight389.47 g/mol
Exact Mass389.20
IUPAC Name7-[(2R)-2-[4-(2-fluorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid
SMILESO=C(O)CCCC=CCN1C(=O)CCC[C@@H]1C=CC(O)Cc1ccccc1F
InChIInChI=1S/C22H28FNO4/c23-20-10-5-4-8-17(20)16-19(25)14-13-18-9-7-11-21(26)24(18)15-6-2-1-3-12-22(27)28/h2,4-6,8,10,13-14,18-19,25H,1,3,7,9,11-12,15-16H2,(H,27,28)/t18-,19?/m1/s1
InChIKeyDUISTGHYODFJCI-MRTLOADZSA-N
XLogP3.48
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.48
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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Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-[4-(2-fluorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid?
The IUPAC name of 7-[(2R)-2-[4-(2-fluorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid (CID 162281733) is 7-[(2R)-2-[4-(2-fluorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[(2R)-2-[4-(2-fluorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid?
The canonical SMILES for 7-[(2R)-2-[4-(2-fluorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid is O=C(O)CCCC=CCN1C(=O)CCC[C@@H]1C=CC(O)Cc1ccccc1F.
What is the InChIKey of 7-[(2R)-2-[4-(2-fluorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid?
The InChIKey is DUISTGHYODFJCI-MRTLOADZSA-N. The full InChI is InChI=1S/C22H28FNO4/c23-20-10-5-4-8-17(20)16-19(25)14-13-18-9-7-11-21(26)24(18)15-6-2-1-3-12-22(27)28/h2,4-6,8,10,13-14,18-19,25H,1,3,7,9,11-12,15-16H2,(H,27,28)/t18-,19?/m1/s1.
What are the key properties of 7-[(2R)-2-[4-(2-fluorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid?
7-[(2R)-2-[4-(2-fluorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid has a molecular weight of 389.47 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-[4-(2-fluorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid is sourced from PubChem (CID 162281733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).