propan-2-yl 7-[(5S)-5-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate

C25H31ClO5 — CID 68604872

IUPACpropan-2-yl 7-[(5S)-5-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
SMILESCC(C)OC(=O)CCCC=CCC1C=CC(=O)[C@H]1C=C[C@@H](O)COc1cccc(Cl)c1
InChIInChI=1S/C25H31ClO5/c1-18(2)31-25(29)11-6-4-3-5-8-19-12-15-24(28)23(19)14-13-21(27)17-30-22-10-7-9-20(26)16-22/h3,5,7,9-10,12-16,18-19,21,23,27H,4,6,8,11,17H2,1-2H3/t19?,21-,23+/m1/s1
InChIKeyPBNZYCJZFQMZPL-LVPCDLKWSA-N
MW446.97 g/mol
LogP5.08
Rot. Bonds12

About propan-2-yl 7-[(5S)-5-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate

propan-2-yl 7-[(5S)-5-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate (PubChem CID 68604872) has the molecular formula C25H31ClO5 and a molecular weight of 446.97 g/mol. Its IUPAC name is propan-2-yl 7-[(5S)-5-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl 7-[(5S)-5-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
PubChem CID68604872
Molecular FormulaC25H31ClO5
Molecular Weight446.97 g/mol
Exact Mass446.19
IUPAC Namepropan-2-yl 7-[(5S)-5-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
SMILESCC(C)OC(=O)CCCC=CCC1C=CC(=O)[C@H]1C=C[C@@H](O)COc1cccc(Cl)c1
InChIInChI=1S/C25H31ClO5/c1-18(2)31-25(29)11-6-4-3-5-8-19-12-15-24(28)23(19)14-13-21(27)17-30-22-10-7-9-20(26)16-22/h3,5,7,9-10,12-16,18-19,21,23,27H,4,6,8,11,17H2,1-2H3/t19?,21-,23+/m1/s1
InChIKeyPBNZYCJZFQMZPL-LVPCDLKWSA-N
XLogP5.08
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.97
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze propan-2-yl 7-[(5S)-5-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate with MolForge

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Related Compounds

propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 59938277
propan-2-yl 7-[(2R,3R,4R)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-methoxyoxolan-3-yl]hept-5-enoate
CID 57072356
propan-2-yl 8-[2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-hydroxyoxolan-3-yl]oct-5-enoate
CID 75010332
(Z)-7-[(1R,2S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopent-3-en-1-yl]-N-methylhept-5-enamide
CID 45138300
propan-2-yl (Z)-7-[(3S,4R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-ynyl]-4-hydroxyoxolan-3-yl]hept-5-enoate
CID 59107221
propan-2-yl 7-[(2R,3S,4R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-hydroxyoxolan-3-yl]hept-4-enoate
CID 90826277
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
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 7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 53394208
propan-2-yl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 59938269
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 51371333
propan-2-yl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 131954630

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[(5S)-5-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The IUPAC name of propan-2-yl 7-[(5S)-5-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate (CID 68604872) is propan-2-yl 7-[(5S)-5-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate.
What is the SMILES notation for propan-2-yl 7-[(5S)-5-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The canonical SMILES for propan-2-yl 7-[(5S)-5-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate is CC(C)OC(=O)CCCC=CCC1C=CC(=O)[C@H]1C=C[C@@H](O)COc1cccc(Cl)c1.
What is the InChIKey of propan-2-yl 7-[(5S)-5-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The InChIKey is PBNZYCJZFQMZPL-LVPCDLKWSA-N. The full InChI is InChI=1S/C25H31ClO5/c1-18(2)31-25(29)11-6-4-3-5-8-19-12-15-24(28)23(19)14-13-21(27)17-30-22-10-7-9-20(26)16-22/h3,5,7,9-10,12-16,18-19,21,23,27H,4,6,8,11,17H2,1-2H3/t19?,21-,23+/m1/s1.
What are the key properties of propan-2-yl 7-[(5S)-5-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
propan-2-yl 7-[(5S)-5-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate has a molecular weight of 446.97 g/mol, XLogP of 5.08, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[(5S)-5-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate is sourced from PubChem (CID 68604872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).