4-[4-(3-chlorophenoxy)-3-fluorobutyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C22H28ClFO5 — CID 23448295

IUPAC4-[4-(3-chlorophenoxy)-3-fluorobutyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1CC2C(CC(OC3CCCCO3)C2CCC(F)COc2cccc(Cl)c2)O1
InChIInChI=1S/C22H28ClFO5/c23-14-4-3-5-16(10-14)27-13-15(24)7-8-17-18-11-21(25)28-20(18)12-19(17)29-22-6-1-2-9-26-22/h3-5,10,15,17-20,22H,1-2,6-9,11-13H2
InChIKeyFTSRXNDCKSKEGL-UHFFFAOYSA-N
MW426.91 g/mol
LogP4.70
Rot. Bonds8

About 4-[4-(3-chlorophenoxy)-3-fluorobutyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

4-[4-(3-chlorophenoxy)-3-fluorobutyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 23448295) has the molecular formula C22H28ClFO5 and a molecular weight of 426.91 g/mol. Its IUPAC name is 4-[4-(3-chlorophenoxy)-3-fluorobutyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name4-[4-(3-chlorophenoxy)-3-fluorobutyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID23448295
Molecular FormulaC22H28ClFO5
Molecular Weight426.91 g/mol
Exact Mass426.16
IUPAC Name4-[4-(3-chlorophenoxy)-3-fluorobutyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1CC2C(CC(OC3CCCCO3)C2CCC(F)COc2cccc(Cl)c2)O1
InChIInChI=1S/C22H28ClFO5/c23-14-4-3-5-16(10-14)27-13-15(24)7-8-17-18-11-21(25)28-20(18)12-19(17)29-22-6-1-2-9-26-22/h3-5,10,15,17-20,22H,1-2,6-9,11-13H2
InChIKeyFTSRXNDCKSKEGL-UHFFFAOYSA-N
XLogP4.70
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.91
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-(3-chlorophenoxy)-3-fluorobutyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Related Compounds

4-[3-(2,3-dihydro-1H-inden-2-yl)-3-(oxan-2-yloxy)propyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 86751746
4-[3-fluoro-4-[3-(trifluoromethyl)phenoxy]butyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 23448301
(3aR,5R,6aS)-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 73357579
(3aR,6aS)-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 67875628
(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxy-7-methyloctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 22884806
[(3aR,4R,5R,6aS)-4-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] benzoate;molecular iodine;propyl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-3,5-dihydroxycyclopentyl]hept-5-enoate;propyl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-fluorobutyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 159184909
(4R)-4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodecyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59958164
(3aR,4R)-5-hydroxy-4-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59938257
(3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-[2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 22951510
(3aS,4S,5S,6aR)-5-(oxan-2-yloxy)-4-piperidin-1-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 22815878
methyl 5-[(3aR,4R,5R,6aR)-4-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-bromopentanoate
CID 70530789
(3aS,4S,5R,6aR)-4-[(E)-4-(4-methoxyphenoxy)-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 67931768

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chlorophenoxy)-3-fluorobutyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of 4-[4-(3-chlorophenoxy)-3-fluorobutyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 23448295) is 4-[4-(3-chlorophenoxy)-3-fluorobutyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for 4-[4-(3-chlorophenoxy)-3-fluorobutyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for 4-[4-(3-chlorophenoxy)-3-fluorobutyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is O=C1CC2C(CC(OC3CCCCO3)C2CCC(F)COc2cccc(Cl)c2)O1.
What is the InChIKey of 4-[4-(3-chlorophenoxy)-3-fluorobutyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is FTSRXNDCKSKEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFO5/c23-14-4-3-5-16(10-14)27-13-15(24)7-8-17-18-11-21(25)28-20(18)12-19(17)29-22-6-1-2-9-26-22/h3-5,10,15,17-20,22H,1-2,6-9,11-13H2.
What are the key properties of 4-[4-(3-chlorophenoxy)-3-fluorobutyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
4-[4-(3-chlorophenoxy)-3-fluorobutyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 426.91 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chlorophenoxy)-3-fluorobutyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 23448295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).