ethyl (E)-7-[(3Z)-2-[4-(4-fluorophenoxy)-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]hept-5-enoate

C24H34FNO6 — CID 22970249

IUPACethyl (E)-7-[(3Z)-2-[4-(4-fluorophenoxy)-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]hept-5-enoate
SMILESCCOC(=O)CCC/C=C/CC1C(O)C/C(=N/O)C1CCC(O)COc1ccc(F)cc1
InChIInChI=1S/C24H34FNO6/c1-2-31-24(29)8-6-4-3-5-7-21-20(22(26-30)15-23(21)28)14-11-18(27)16-32-19-12-9-17(25)10-13-19/h3,5,9-10,12-13,18,20-21,23,27-28,30H,2,4,6-8,11,14-16H2,1H3/b5-3+,26-22-
InChIKeyHIKYEFNFBZYJIN-DWPYMBNRSA-N
MW451.54 g/mol
LogP3.85
Rot. Bonds13

About ethyl (E)-7-[(3Z)-2-[4-(4-fluorophenoxy)-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]hept-5-enoate

ethyl (E)-7-[(3Z)-2-[4-(4-fluorophenoxy)-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]hept-5-enoate (PubChem CID 22970249) has the molecular formula C24H34FNO6 and a molecular weight of 451.54 g/mol. Its IUPAC name is ethyl (E)-7-[(3Z)-2-[4-(4-fluorophenoxy)-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Nameethyl (E)-7-[(3Z)-2-[4-(4-fluorophenoxy)-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]hept-5-enoate
PubChem CID22970249
Molecular FormulaC24H34FNO6
Molecular Weight451.54 g/mol
Exact Mass451.24
IUPAC Nameethyl (E)-7-[(3Z)-2-[4-(4-fluorophenoxy)-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]hept-5-enoate
SMILESCCOC(=O)CCC/C=C/CC1C(O)C/C(=N/O)C1CCC(O)COc1ccc(F)cc1
InChIInChI=1S/C24H34FNO6/c1-2-31-24(29)8-6-4-3-5-7-21-20(22(26-30)15-23(21)28)14-11-18(27)16-32-19-12-9-17(25)10-13-19/h3,5,9-10,12-13,18,20-21,23,27-28,30H,2,4,6-8,11,14-16H2,1H3/b5-3+,26-22-
InChIKeyHIKYEFNFBZYJIN-DWPYMBNRSA-N
XLogP3.85
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-7-[(3Z)-2-[4-(4-fluorophenoxy)-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]hept-5-enoate?
The IUPAC name of ethyl (E)-7-[(3Z)-2-[4-(4-fluorophenoxy)-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]hept-5-enoate (CID 22970249) is ethyl (E)-7-[(3Z)-2-[4-(4-fluorophenoxy)-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]hept-5-enoate.
What is the SMILES notation for ethyl (E)-7-[(3Z)-2-[4-(4-fluorophenoxy)-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]hept-5-enoate?
The canonical SMILES for ethyl (E)-7-[(3Z)-2-[4-(4-fluorophenoxy)-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]hept-5-enoate is CCOC(=O)CCC/C=C/CC1C(O)C/C(=N/O)C1CCC(O)COc1ccc(F)cc1.
What is the InChIKey of ethyl (E)-7-[(3Z)-2-[4-(4-fluorophenoxy)-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]hept-5-enoate?
The InChIKey is HIKYEFNFBZYJIN-DWPYMBNRSA-N. The full InChI is InChI=1S/C24H34FNO6/c1-2-31-24(29)8-6-4-3-5-7-21-20(22(26-30)15-23(21)28)14-11-18(27)16-32-19-12-9-17(25)10-13-19/h3,5,9-10,12-13,18,20-21,23,27-28,30H,2,4,6-8,11,14-16H2,1H3/b5-3+,26-22-.
What are the key properties of ethyl (E)-7-[(3Z)-2-[4-(4-fluorophenoxy)-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]hept-5-enoate?
ethyl (E)-7-[(3Z)-2-[4-(4-fluorophenoxy)-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]hept-5-enoate has a molecular weight of 451.54 g/mol, XLogP of 3.85, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-7-[(3Z)-2-[4-(4-fluorophenoxy)-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]hept-5-enoate is sourced from PubChem (CID 22970249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).