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

C29H37FO7 — CID 70361855

IUPAC4-[2-[4-(4-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(COc1ccc(F)cc1)OC1CCCCO1
InChIInChI=1S/C29H37FO7/c1-20(31)8-14-24-25(27(18-26(24)32)37-29-7-3-5-17-34-29)15-13-23(36-28-6-2-4-16-33-28)19-35-22-11-9-21(30)10-12-22/h9-13,15,23-29,32H,2-7,16-19H2,1H3
InChIKeyUYQQSKCYMKJREW-UHFFFAOYSA-N
MW516.61 g/mol
LogP4.17
Rot. Bonds9

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

4-[2-[4-(4-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]but-3-yn-2-one (PubChem CID 70361855) has the molecular formula C29H37FO7 and a molecular weight of 516.61 g/mol. Its IUPAC name is 4-[2-[4-(4-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-(4-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]but-3-yn-2-one
PubChem CID70361855
Molecular FormulaC29H37FO7
Molecular Weight516.61 g/mol
Exact Mass516.25
IUPAC Name4-[2-[4-(4-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(COc1ccc(F)cc1)OC1CCCCO1
InChIInChI=1S/C29H37FO7/c1-20(31)8-14-24-25(27(18-26(24)32)37-29-7-3-5-17-34-29)15-13-23(36-28-6-2-4-16-33-28)19-35-22-11-9-21(30)10-12-22/h9-13,15,23-29,32H,2-7,16-19H2,1H3
InChIKeyUYQQSKCYMKJREW-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-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-(4-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]but-3-yn-2-one (CID 70361855) is 4-[2-[4-(4-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-(4-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-(4-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(COc1ccc(F)cc1)OC1CCCCO1.
What is the InChIKey of 4-[2-[4-(4-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]but-3-yn-2-one?
The InChIKey is UYQQSKCYMKJREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FO7/c1-20(31)8-14-24-25(27(18-26(24)32)37-29-7-3-5-17-34-29)15-13-23(36-28-6-2-4-16-33-28)19-35-22-11-9-21(30)10-12-22/h9-13,15,23-29,32H,2-7,16-19H2,1H3.
What are the key properties of 4-[2-[4-(4-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]but-3-yn-2-one?
4-[2-[4-(4-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-(4-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 70361855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).