8-[(3Z)-2-[5-(4-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-hydroxyiminocyclopentyl]octan-2-one

C24H36FNO4 — CID 22085204

IUPAC8-[(3Z)-2-[5-(4-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-hydroxyiminocyclopentyl]octan-2-one
SMILESCC(=O)CCCCCCC1C(O)C/C(=N/O)C1CCC(O)CCc1ccc(F)cc1
InChIInChI=1S/C24H36FNO4/c1-17(27)6-4-2-3-5-7-22-21(23(26-30)16-24(22)29)15-14-20(28)13-10-18-8-11-19(25)12-9-18/h8-9,11-12,20-22,24,28-30H,2-7,10,13-16H2,1H3/b26-23-
InChIKeyQODDTCYSEAEQSH-RWEWTDSWSA-N
MW421.55 g/mol
LogP4.66
Rot. Bonds13

About 8-[(3Z)-2-[5-(4-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-hydroxyiminocyclopentyl]octan-2-one

8-[(3Z)-2-[5-(4-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-hydroxyiminocyclopentyl]octan-2-one (PubChem CID 22085204) has the molecular formula C24H36FNO4 and a molecular weight of 421.55 g/mol. Its IUPAC name is 8-[(3Z)-2-[5-(4-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-hydroxyiminocyclopentyl]octan-2-one.

Molecular Properties

Compound Name8-[(3Z)-2-[5-(4-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-hydroxyiminocyclopentyl]octan-2-one
PubChem CID22085204
Molecular FormulaC24H36FNO4
Molecular Weight421.55 g/mol
Exact Mass421.26
IUPAC Name8-[(3Z)-2-[5-(4-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-hydroxyiminocyclopentyl]octan-2-one
SMILESCC(=O)CCCCCCC1C(O)C/C(=N/O)C1CCC(O)CCc1ccc(F)cc1
InChIInChI=1S/C24H36FNO4/c1-17(27)6-4-2-3-5-7-22-21(23(26-30)16-24(22)29)15-14-20(28)13-10-18-8-11-19(25)12-9-18/h8-9,11-12,20-22,24,28-30H,2-7,10,13-16H2,1H3/b26-23-
InChIKeyQODDTCYSEAEQSH-RWEWTDSWSA-N
XLogP4.66
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 8-[(3Z)-2-[5-(4-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-hydroxyiminocyclopentyl]octan-2-one?
The IUPAC name of 8-[(3Z)-2-[5-(4-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-hydroxyiminocyclopentyl]octan-2-one (CID 22085204) is 8-[(3Z)-2-[5-(4-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-hydroxyiminocyclopentyl]octan-2-one.
What is the SMILES notation for 8-[(3Z)-2-[5-(4-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-hydroxyiminocyclopentyl]octan-2-one?
The canonical SMILES for 8-[(3Z)-2-[5-(4-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-hydroxyiminocyclopentyl]octan-2-one is CC(=O)CCCCCCC1C(O)C/C(=N/O)C1CCC(O)CCc1ccc(F)cc1.
What is the InChIKey of 8-[(3Z)-2-[5-(4-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-hydroxyiminocyclopentyl]octan-2-one?
The InChIKey is QODDTCYSEAEQSH-RWEWTDSWSA-N. The full InChI is InChI=1S/C24H36FNO4/c1-17(27)6-4-2-3-5-7-22-21(23(26-30)16-24(22)29)15-14-20(28)13-10-18-8-11-19(25)12-9-18/h8-9,11-12,20-22,24,28-30H,2-7,10,13-16H2,1H3/b26-23-.
What are the key properties of 8-[(3Z)-2-[5-(4-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-hydroxyiminocyclopentyl]octan-2-one?
8-[(3Z)-2-[5-(4-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-hydroxyiminocyclopentyl]octan-2-one has a molecular weight of 421.55 g/mol, XLogP of 4.66, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3Z)-2-[5-(4-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-hydroxyiminocyclopentyl]octan-2-one is sourced from PubChem (CID 22085204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).