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

C29H37FO7 — CID 70361900

IUPAC4-[2-[4-(3-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(COc1cccc(F)c1)OC1CCCCO1
InChIInChI=1S/C29H37FO7/c1-20(31)11-13-24-25(27(18-26(24)32)37-29-10-3-5-16-34-29)14-12-23(36-28-9-2-4-15-33-28)19-35-22-8-6-7-21(30)17-22/h6-8,12,14,17,23-29,32H,2-5,9-10,15-16,18-19H2,1H3
InChIKeyYWAJNMDBEZNYQF-UHFFFAOYSA-N
MW516.61 g/mol
LogP4.17
Rot. Bonds9

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

4-[2-[4-(3-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]but-3-yn-2-one (PubChem CID 70361900) has the molecular formula C29H37FO7 and a molecular weight of 516.61 g/mol. Its IUPAC name is 4-[2-[4-(3-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-(3-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]but-3-yn-2-one
PubChem CID70361900
Molecular FormulaC29H37FO7
Molecular Weight516.61 g/mol
Exact Mass516.25
IUPAC Name4-[2-[4-(3-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(COc1cccc(F)c1)OC1CCCCO1
InChIInChI=1S/C29H37FO7/c1-20(31)11-13-24-25(27(18-26(24)32)37-29-10-3-5-16-34-29)14-12-23(36-28-9-2-4-15-33-28)19-35-22-8-6-7-21(30)17-22/h6-8,12,14,17,23-29,32H,2-5,9-10,15-16,18-19H2,1H3
InChIKeyYWAJNMDBEZNYQF-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-(3-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

Related Compounds

(2S,3R,4S,5S,6R)-2-[[(1S,2S,4S,5S,6R,10S)-2-[(4-fluorophenoxy)methyl]-5-hydroxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 178306143
(5Z)-7-((1R,2R,3R,5S)-5-hydroxy-3-((tetrahydro-2H-pyran-2-yl)oxy)-2-((1E,3R)-3-((tetrahydro-2H-pyran-2-yl)oxy)-4-(3-(trifluoromethyl)phenoxy)-1-buten-1-yl)cyclopentyl)-5-Heptenoic acid 1-methylethyl ester
CID 166641770
7-[(1R,2R,5S)-2-[(E)-4-(3-fluorophenoxy)but-1-enyl]-5-hydroxycyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoic acid
CID 18603600
7-[(1R,2R,5S)-2-[(E)-4-(4-fluorophenoxy)but-1-enyl]-5-hydroxycyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoic acid
CID 18603603
(3aR,4S,5S,6aR)-4-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 18632109
(E)-7-[2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 20039258
(3aR,4R,5R,6aS)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 22803370
7-[(1R,2R)-2-[4-(3-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hepta-4,5-dienoic acid
CID 22840938
7-[(1R,2R)-2-[4-(4-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hepta-4,5-dienoic acid
CID 22840946
methyl 7-[(1S,2R,3R,5S)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 56612936
7-[(1S,2R,3R,5S)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 57063901
(4-methoxyphenyl) 7-[(1S,2R,3R,5S)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 57116336

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3-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-(3-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]but-3-yn-2-one (CID 70361900) is 4-[2-[4-(3-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-(3-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-(3-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(COc1cccc(F)c1)OC1CCCCO1.
What is the InChIKey of 4-[2-[4-(3-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]but-3-yn-2-one?
The InChIKey is YWAJNMDBEZNYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FO7/c1-20(31)11-13-24-25(27(18-26(24)32)37-29-10-3-5-16-34-29)14-12-23(36-28-9-2-4-15-33-28)19-35-22-8-6-7-21(30)17-22/h6-8,12,14,17,23-29,32H,2-5,9-10,15-16,18-19H2,1H3.
What are the key properties of 4-[2-[4-(3-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]but-3-yn-2-one?
4-[2-[4-(3-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-(3-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 70361900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).