propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(E)-2-(4-fluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate

C23H29FO4 — CID 129189375

IUPACpropan-2-yl (Z)-7-[(1R,2R,3R)-2-[(E)-2-(4-fluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
SMILESCC(C)OC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/c1ccc(F)cc1
InChIInChI=1S/C23H29FO4/c1-16(2)28-23(27)8-6-4-3-5-7-19-20(22(26)15-21(19)25)14-11-17-9-12-18(24)13-10-17/h3,5,9-14,16,19-20,22,26H,4,6-8,15H2,1-2H3/b5-3-,14-11+/t19-,20-,22-/m1/s1
InChIKeyWXSIHQLNTWTJFP-DSOVUPSYSA-N
MW388.48 g/mol
LogP4.47
Rot. Bonds9

About propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(E)-2-(4-fluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate

propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(E)-2-(4-fluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate (PubChem CID 129189375) has the molecular formula C23H29FO4 and a molecular weight of 388.48 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(E)-2-(4-fluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-7-[(1R,2R,3R)-2-[(E)-2-(4-fluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
PubChem CID129189375
Molecular FormulaC23H29FO4
Molecular Weight388.48 g/mol
Exact Mass388.20
IUPAC Namepropan-2-yl (Z)-7-[(1R,2R,3R)-2-[(E)-2-(4-fluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
SMILESCC(C)OC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/c1ccc(F)cc1
InChIInChI=1S/C23H29FO4/c1-16(2)28-23(27)8-6-4-3-5-7-19-20(22(26)15-21(19)25)14-11-17-9-12-18(24)13-10-17/h3,5,9-14,16,19-20,22,26H,4,6-8,15H2,1-2H3/b5-3-,14-11+/t19-,20-,22-/m1/s1
InChIKeyWXSIHQLNTWTJFP-DSOVUPSYSA-N
XLogP4.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 54.47
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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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(E)-2-(4-fluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate?
The IUPAC name of propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(E)-2-(4-fluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate (CID 129189375) is propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(E)-2-(4-fluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(E)-2-(4-fluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(E)-2-(4-fluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate is CC(C)OC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/c1ccc(F)cc1.
What is the InChIKey of propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(E)-2-(4-fluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate?
The InChIKey is WXSIHQLNTWTJFP-DSOVUPSYSA-N. The full InChI is InChI=1S/C23H29FO4/c1-16(2)28-23(27)8-6-4-3-5-7-19-20(22(26)15-21(19)25)14-11-17-9-12-18(24)13-10-17/h3,5,9-14,16,19-20,22,26H,4,6-8,15H2,1-2H3/b5-3-,14-11+/t19-,20-,22-/m1/s1.
What are the key properties of propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(E)-2-(4-fluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate?
propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(E)-2-(4-fluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 388.48 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(E)-2-(4-fluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 129189375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).