propan-2-yl (E)-7-[2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate

C25H33F2NO4 — CID 23577212

IUPACpropan-2-yl (E)-7-[2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate
SMILESCC(C)OC(=O)CCC/C=C/CN1C(=O)CCCC1/C=C/C(O)C(F)(F)c1ccccc1
InChIInChI=1S/C25H33F2NO4/c1-19(2)32-24(31)15-8-3-4-9-18-28-21(13-10-14-23(28)30)16-17-22(29)25(26,27)20-11-6-5-7-12-20/h4-7,9,11-12,16-17,19,21-22,29H,3,8,10,13-15,18H2,1-2H3/b9-4+,17-16+
InChIKeyDRBXDZLBKBRGDF-AKQMEFEBSA-N
MW449.54 g/mol
LogP4.75
Rot. Bonds11

About propan-2-yl (E)-7-[2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate

propan-2-yl (E)-7-[2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate (PubChem CID 23577212) has the molecular formula C25H33F2NO4 and a molecular weight of 449.54 g/mol. Its IUPAC name is propan-2-yl (E)-7-[2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-7-[2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate
PubChem CID23577212
Molecular FormulaC25H33F2NO4
Molecular Weight449.54 g/mol
Exact Mass449.24
IUPAC Namepropan-2-yl (E)-7-[2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate
SMILESCC(C)OC(=O)CCC/C=C/CN1C(=O)CCCC1/C=C/C(O)C(F)(F)c1ccccc1
InChIInChI=1S/C25H33F2NO4/c1-19(2)32-24(31)15-8-3-4-9-18-28-21(13-10-14-23(28)30)16-17-22(29)25(26,27)20-11-6-5-7-12-20/h4-7,9,11-12,16-17,19,21-22,29H,3,8,10,13-15,18H2,1-2H3/b9-4+,17-16+
InChIKeyDRBXDZLBKBRGDF-AKQMEFEBSA-N
XLogP4.75
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 54.75
H-Bond Donors ≤ 51
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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Launch Full Analysis

Related Compounds

7-{(R)-2-[(E)-(S)-3-Hydroxy-4-(3-trifluoromethyl-phenyl)-but-1-enyl]-5-oxo-pyrrolidin-1-yl}-heptanoic acid
CID 10202765
7-{(R)-2-[(E)-(S)-3-Hydroxy-4-(3-methoxymethyl-phenyl)-but-1-enyl]-6-oxo-piperidin-1-yl}-heptanoic acid
CID 11742697
7-[(R)-2-((E)-3-Hydroxy-4-phenyl-but-1-enyl)-5-oxo-pyrrolidin-1-yl]-heptanoic acid
CID 44269544
7-{(R)-2-[(E)-3-Hydroxy-4-(3-trifluoromethyl-phenyl)-but-1-enyl]-5-oxo-pyrrolidin-1-yl}-heptanoic acid
CID 44289792
7-{(R)-2-[(E)-3-Hydroxy-3-(3-trifluoromethyl-phenyl)-propenyl]-5-oxo-pyrrolidin-1-yl}-heptanoic acid
CID 44289977
7-((R)-3,3-difluoro-5-((3S,4S,E)-3-hydroxy-4-methyl-7-phenylhept-1-en-1-yl)-2-oxopyrrolidin-1-yl)heptanoic acid
CID 72949915
7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxy-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 72950260
ethyl 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 57392193
7-{(2R)-2-[(1E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl}heptanoic Acid
CID 10272021
7-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10269841
Methyl 7-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]heptanoate
CID 69020947
propan-2-yl 7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]heptanoate
CID 9890033

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-7-[2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate?
The IUPAC name of 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) is propan-2-yl (E)-7-[2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate.
What is the SMILES notation for propan-2-yl (E)-7-[2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate?
The canonical SMILES for propan-2-yl (E)-7-[2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate is CC(C)OC(=O)CCC/C=C/CN1C(=O)CCCC1/C=C/C(O)C(F)(F)c1ccccc1.
What is the InChIKey of propan-2-yl (E)-7-[2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate?
The InChIKey is DRBXDZLBKBRGDF-AKQMEFEBSA-N. The full InChI is InChI=1S/C25H33F2NO4/c1-19(2)32-24(31)15-8-3-4-9-18-28-21(13-10-14-23(28)30)16-17-22(29)25(26,27)20-11-6-5-7-12-20/h4-7,9,11-12,16-17,19,21-22,29H,3,8,10,13-15,18H2,1-2H3/b9-4+,17-16+.
What are the key properties of propan-2-yl (E)-7-[2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate?
propan-2-yl (E)-7-[2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate has a molecular weight of 449.54 g/mol, XLogP of 4.75, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-7-[2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate is sourced from PubChem (CID 23577212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).