(2S,5R)-2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,4-dioxane

C24H18F4O3 — CID 139857905

IUPAC(2S,5R)-2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,4-dioxane
SMILESCOC[C@@H]1CO[C@@H](c2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)CO1
InChIInChI=1S/C24H18F4O3/c1-29-11-18-12-31-22(13-30-18)16-6-5-15(20(25)9-16)4-2-14-3-7-19-17(8-14)10-21(26)24(28)23(19)27/h3,5-10,18,22H,11-13H2,1H3/t18-,22-/m1/s1
InChIKeyYNWHMPZYPXEUMC-XMSQKQJNSA-N
MW430.40 g/mol
LogP4.90
Rot. Bonds3

About (2S,5R)-2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,4-dioxane

(2S,5R)-2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,4-dioxane (PubChem CID 139857905) has the molecular formula C24H18F4O3 and a molecular weight of 430.40 g/mol. Its IUPAC name is (2S,5R)-2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,4-dioxane.

Molecular Properties

Compound Name(2S,5R)-2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,4-dioxane
PubChem CID139857905
Molecular FormulaC24H18F4O3
Molecular Weight430.40 g/mol
Exact Mass430.12
IUPAC Name(2S,5R)-2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,4-dioxane
SMILESCOC[C@@H]1CO[C@@H](c2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)CO1
InChIInChI=1S/C24H18F4O3/c1-29-11-18-12-31-22(13-30-18)16-6-5-15(20(25)9-16)4-2-14-3-7-19-17(8-14)10-21(26)24(28)23(19)27/h3,5-10,18,22H,11-13H2,1H3/t18-,22-/m1/s1
InChIKeyYNWHMPZYPXEUMC-XMSQKQJNSA-N
XLogP4.90
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,5S)-2-but-3-enyl-5-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-1,4-dioxane
CID 139858581
2-prop-2-enyl-5-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-1,4-dioxane
CID 139856701
1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(2-methoxyethyl)phenyl]phenyl]ethynyl]naphthalene
CID 139858832
5-(methoxymethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane
CID 139857563
1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene
CID 139859576
6-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139859513
2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-(2-methoxyethyl)-1,3-dioxane
CID 139859289
2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,3-dioxane
CID 139858223
5-(2-methoxyethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane
CID 139856962
1,2,3-trifluoro-6-[2-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]ethynyl]naphthalene
CID 139858278
2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-pentyl-1,3-dioxane
CID 139859402
2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-5-(2-methoxyethyl)pyridine
CID 139857991

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,4-dioxane?
The IUPAC name of (2S,5R)-2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,4-dioxane (CID 139857905) is (2S,5R)-2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,4-dioxane.
What is the SMILES notation for (2S,5R)-2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,4-dioxane?
The canonical SMILES for (2S,5R)-2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,4-dioxane is COC[C@@H]1CO[C@@H](c2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)CO1.
What is the InChIKey of (2S,5R)-2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,4-dioxane?
The InChIKey is YNWHMPZYPXEUMC-XMSQKQJNSA-N. The full InChI is InChI=1S/C24H18F4O3/c1-29-11-18-12-31-22(13-30-18)16-6-5-15(20(25)9-16)4-2-14-3-7-19-17(8-14)10-21(26)24(28)23(19)27/h3,5-10,18,22H,11-13H2,1H3/t18-,22-/m1/s1.
What are the key properties of (2S,5R)-2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,4-dioxane?
(2S,5R)-2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,4-dioxane has a molecular weight of 430.40 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,4-dioxane is sourced from PubChem (CID 139857905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).