propan-2-yl 7-[5-[3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate

C27H33F3O4 — CID 123798653

IUPACpropan-2-yl 7-[5-[3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
SMILESCC(C)OC(=O)CCCC=CCC1C=CC(=O)C1=CCC(O)CCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H33F3O4/c1-19(2)34-26(33)11-6-4-3-5-9-21-13-17-25(32)24(21)16-15-23(31)14-12-20-8-7-10-22(18-20)27(28,29)30/h3,5,7-8,10,13,16-19,21,23,31H,4,6,9,11-12,14-15H2,1-2H3
InChIKeyHQFRRFHBFUMOEW-UHFFFAOYSA-N
MW478.55 g/mol
LogP6.14
Rot. Bonds12

About propan-2-yl 7-[5-[3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate

propan-2-yl 7-[5-[3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate (PubChem CID 123798653) has the molecular formula C27H33F3O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is propan-2-yl 7-[5-[3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl 7-[5-[3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
PubChem CID123798653
Molecular FormulaC27H33F3O4
Molecular Weight478.55 g/mol
Exact Mass478.23
IUPAC Namepropan-2-yl 7-[5-[3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
SMILESCC(C)OC(=O)CCCC=CCC1C=CC(=O)C1=CCC(O)CCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H33F3O4/c1-19(2)34-26(33)11-6-4-3-5-9-21-13-17-25(32)24(21)16-15-23(31)14-12-20-8-7-10-22(18-20)27(28,29)30/h3,5,7-8,10,13,16-19,21,23,31H,4,6,9,11-12,14-15H2,1-2H3
InChIKeyHQFRRFHBFUMOEW-UHFFFAOYSA-N
XLogP6.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 56.14
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 7-[5-[5-(1-bicyclo[1.1.1]pentanyl)-3-hydroxypentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 123217378
N-ethyl-7-[5-(3-hydroxy-5-phenylpentylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enamide
CID 123951180
(E)-7-[(5Z)-5-(3-hydroxyoctylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 5353560
methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxy-7-methoxyhept-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 145374127
(Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 71497989
(E)-7-[3,5-dihydroxy-2-[2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoic acid
CID 20655966
(Z)-7-[(1S)-3,5-dihydroxy-2-[2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoic acid
CID 59955345
propan-2-yl (Z)-7-[(1R)-2-oxo-5-[4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]hept-5-enoate
CID 162600873
propan-2-yl (E)-7-[(1R)-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 66692348
propan-2-yl 7-[(1R)-2-[(3S)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 66692243
propan-2-yl 7-[(2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 91424654
propan-2-yl (Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 124869331

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[5-[3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The IUPAC name of propan-2-yl 7-[5-[3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate (CID 123798653) is propan-2-yl 7-[5-[3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate.
What is the SMILES notation for propan-2-yl 7-[5-[3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The canonical SMILES for propan-2-yl 7-[5-[3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate is CC(C)OC(=O)CCCC=CCC1C=CC(=O)C1=CCC(O)CCc1cccc(C(F)(F)F)c1.
What is the InChIKey of propan-2-yl 7-[5-[3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The InChIKey is HQFRRFHBFUMOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3O4/c1-19(2)34-26(33)11-6-4-3-5-9-21-13-17-25(32)24(21)16-15-23(31)14-12-20-8-7-10-22(18-20)27(28,29)30/h3,5,7-8,10,13,16-19,21,23,31H,4,6,9,11-12,14-15H2,1-2H3.
What are the key properties of propan-2-yl 7-[5-[3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
propan-2-yl 7-[5-[3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate has a molecular weight of 478.55 g/mol, XLogP of 6.14, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[5-[3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate is sourced from PubChem (CID 123798653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).