2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]cyclohexyl]-5-[(E)-4-fluorobut-1-enyl]-1,3-dioxane

C23H29F5O4 — CID 20576312

IUPAC2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]cyclohexyl]-5-[(E)-4-fluorobut-1-enyl]-1,3-dioxane
SMILESCCOc1ccc(C(F)(F)OC2CCC(C3OCC(/C=C/CCF)CO3)CC2)c(F)c1F
InChIInChI=1S/C23H29F5O4/c1-2-29-19-11-10-18(20(25)21(19)26)23(27,28)32-17-8-6-16(7-9-17)22-30-13-15(14-31-22)5-3-4-12-24/h3,5,10-11,15-17,22H,2,4,6-9,12-14H2,1H3/b5-3+
InChIKeyHAMLQEHNIFBTLP-HWKANZROSA-N
MW464.47 g/mol
LogP5.89
Rot. Bonds9

About 2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]cyclohexyl]-5-[(E)-4-fluorobut-1-enyl]-1,3-dioxane

2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]cyclohexyl]-5-[(E)-4-fluorobut-1-enyl]-1,3-dioxane (PubChem CID 20576312) has the molecular formula C23H29F5O4 and a molecular weight of 464.47 g/mol. Its IUPAC name is 2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]cyclohexyl]-5-[(E)-4-fluorobut-1-enyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]cyclohexyl]-5-[(E)-4-fluorobut-1-enyl]-1,3-dioxane
PubChem CID20576312
Molecular FormulaC23H29F5O4
Molecular Weight464.47 g/mol
Exact Mass464.20
IUPAC Name2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]cyclohexyl]-5-[(E)-4-fluorobut-1-enyl]-1,3-dioxane
SMILESCCOc1ccc(C(F)(F)OC2CCC(C3OCC(/C=C/CCF)CO3)CC2)c(F)c1F
InChIInChI=1S/C23H29F5O4/c1-2-29-19-11-10-18(20(25)21(19)26)23(27,28)32-17-8-6-16(7-9-17)22-30-13-15(14-31-22)5-3-4-12-24/h3,5,10-11,15-17,22H,2,4,6-9,12-14H2,1H3/b5-3+
InChIKeyHAMLQEHNIFBTLP-HWKANZROSA-N
XLogP5.89
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.47
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(Diethoxymethyl)-4-methoxybenzene
CID 75468
Tetrahydro-2-(4-methylphenoxy)-2H-pyran
CID 114531
Verimol C
CID 85187741
3,6-Bis(4-methoxyphenyl)-1,2,4,5-tetraoxane
CID 10542517
(2R,3S,4S,5S,6R)-2-[4-(3,5-difluoro-4-hydroxyphenyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67258443
m-Dioxane, 4-(p-methoxyphenyl)-5-methyl-
CID 21890
3-Methoxy-3-[4-(trifluoromethoxy)phenyl]-1,2-dioxaspiro[5.5]undec-4-ene
CID 44308947
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[3-(trifluoromethyl)phenyl]phenoxy]oxane-3,4,5-triol
CID 46838629
3-[1-(3-Fluoro-4-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
CID 166625926
4-(3-Hydroxybutyl)phenyl beta-D-glucopyranoside
CID 56776296
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(4-methoxyphenyl)methyl]phenoxy]oxane-3,4,5-triol
CID 166628308
2-(4-Methoxyphenyl)-1,3-dioxane
CID 221645

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]cyclohexyl]-5-[(E)-4-fluorobut-1-enyl]-1,3-dioxane?
The IUPAC name of 2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]cyclohexyl]-5-[(E)-4-fluorobut-1-enyl]-1,3-dioxane (CID 20576312) is 2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]cyclohexyl]-5-[(E)-4-fluorobut-1-enyl]-1,3-dioxane.
What is the SMILES notation for 2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]cyclohexyl]-5-[(E)-4-fluorobut-1-enyl]-1,3-dioxane?
The canonical SMILES for 2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]cyclohexyl]-5-[(E)-4-fluorobut-1-enyl]-1,3-dioxane is CCOc1ccc(C(F)(F)OC2CCC(C3OCC(/C=C/CCF)CO3)CC2)c(F)c1F.
What is the InChIKey of 2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]cyclohexyl]-5-[(E)-4-fluorobut-1-enyl]-1,3-dioxane?
The InChIKey is HAMLQEHNIFBTLP-HWKANZROSA-N. The full InChI is InChI=1S/C23H29F5O4/c1-2-29-19-11-10-18(20(25)21(19)26)23(27,28)32-17-8-6-16(7-9-17)22-30-13-15(14-31-22)5-3-4-12-24/h3,5,10-11,15-17,22H,2,4,6-9,12-14H2,1H3/b5-3+.
What are the key properties of 2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]cyclohexyl]-5-[(E)-4-fluorobut-1-enyl]-1,3-dioxane?
2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]cyclohexyl]-5-[(E)-4-fluorobut-1-enyl]-1,3-dioxane has a molecular weight of 464.47 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]cyclohexyl]-5-[(E)-4-fluorobut-1-enyl]-1,3-dioxane is sourced from PubChem (CID 20576312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).