4-[2-[4-(2-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]but-3-yn-2-one

C29H37FO7 — CID 70402033

IUPAC4-[2-[4-(2-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]but-3-yn-2-one
SMILESCC(=O)C#CC1C(O)CC(OC2CCCCO2)C1C=CC(COc1ccccc1F)OC1CCCCO1
InChIInChI=1S/C29H37FO7/c1-20(31)12-14-22-23(27(18-25(22)32)37-29-11-5-7-17-34-29)15-13-21(36-28-10-4-6-16-33-28)19-35-26-9-3-2-8-24(26)30/h2-3,8-9,13,15,21-23,25,27-29,32H,4-7,10-11,16-19H2,1H3
InChIKeyNCLLPSSEFLSJFO-UHFFFAOYSA-N
MW516.61 g/mol
LogP4.17
Rot. Bonds9

About 4-[2-[4-(2-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]but-3-yn-2-one

4-[2-[4-(2-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]but-3-yn-2-one (PubChem CID 70402033) has the molecular formula C29H37FO7 and a molecular weight of 516.61 g/mol. Its IUPAC name is 4-[2-[4-(2-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]but-3-yn-2-one.

Molecular Properties

Compound Name4-[2-[4-(2-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]but-3-yn-2-one
PubChem CID70402033
Molecular FormulaC29H37FO7
Molecular Weight516.61 g/mol
Exact Mass516.25
IUPAC Name4-[2-[4-(2-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]but-3-yn-2-one
SMILESCC(=O)C#CC1C(O)CC(OC2CCCCO2)C1C=CC(COc1ccccc1F)OC1CCCCO1
InChIInChI=1S/C29H37FO7/c1-20(31)12-14-22-23(27(18-25(22)32)37-29-11-5-7-17-34-29)15-13-21(36-28-10-4-6-16-33-28)19-35-26-9-3-2-8-24(26)30/h2-3,8-9,13,15,21-23,25,27-29,32H,4-7,10-11,16-19H2,1H3
InChIKeyNCLLPSSEFLSJFO-UHFFFAOYSA-N
XLogP4.17
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.61
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[2-[4-(2-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]but-3-yn-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]but-3-yn-2-one?
The IUPAC name of 4-[2-[4-(2-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]but-3-yn-2-one (CID 70402033) is 4-[2-[4-(2-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]but-3-yn-2-one.
What is the SMILES notation for 4-[2-[4-(2-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]but-3-yn-2-one?
The canonical SMILES for 4-[2-[4-(2-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]but-3-yn-2-one is CC(=O)C#CC1C(O)CC(OC2CCCCO2)C1C=CC(COc1ccccc1F)OC1CCCCO1.
What is the InChIKey of 4-[2-[4-(2-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]but-3-yn-2-one?
The InChIKey is NCLLPSSEFLSJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FO7/c1-20(31)12-14-22-23(27(18-25(22)32)37-29-11-5-7-17-34-29)15-13-21(36-28-10-4-6-16-33-28)19-35-26-9-3-2-8-24(26)30/h2-3,8-9,13,15,21-23,25,27-29,32H,4-7,10-11,16-19H2,1H3.
What are the key properties of 4-[2-[4-(2-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]but-3-yn-2-one?
4-[2-[4-(2-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]but-3-yn-2-one has a molecular weight of 516.61 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]but-3-yn-2-one is sourced from PubChem (CID 70402033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).