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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Related Compounds

7-[(2R)-2-[(3S)-4-(2-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 91563446
7-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid;methyl 7-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]hept-5-enoate
CID 161376194
methyl (Z)-7-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate
CID 69022656
(Z)-7-[(2R)-2-[(E)-3-hydroxy-4-(5-methoxyfuran-2-yl)but-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid
CID 71209732
7-[(2R)-2-(3-hydroxy-4-propoxybut-1-enyl)-6-oxopiperidin-1-yl]hept-5-enoic acid
CID 162283320
2-[4-[(2R)-2-[4-(2-cyanophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enoxy]acetic acid
CID 162280974
2-[4-[2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-enoxy]acetic acid
CID 90816820
3-[(Z)-3-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]prop-1-enoxy]propanoic acid
CID 71209725
7-[(2R)-2-[(E)-4-(3-ethylthiophen-2-yl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
CID 71121740
7-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enal
CID 162283392
propan-2-yl (E)-7-[2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate
CID 23577212
4-[4-[(2R)-1-(6-carboxyhexyl)-6-oxopiperidin-2-yl]-2-hydroxybut-3-enyl]benzoic acid
CID 162281726

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).