5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]-2-[4-(trifluoromethoxy)phenyl]pyridine

C21H18F3NO3 — CID 19386299

IUPAC5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]-2-[4-(trifluoromethoxy)phenyl]pyridine
SMILESC/C=C/C1COC(C#Cc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)OC1
InChIInChI=1S/C21H18F3NO3/c1-2-3-16-13-26-20(27-14-16)11-5-15-4-10-19(25-12-15)17-6-8-18(9-7-17)28-21(22,23)24/h2-4,6-10,12,16,20H,13-14H2,1H3/b3-2+
InChIKeyWTENHYFUWZIHJU-NSCUHMNNSA-N
MW389.37 g/mol
LogP4.56
Rot. Bonds3

About 5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]-2-[4-(trifluoromethoxy)phenyl]pyridine

5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]-2-[4-(trifluoromethoxy)phenyl]pyridine (PubChem CID 19386299) has the molecular formula C21H18F3NO3 and a molecular weight of 389.37 g/mol. Its IUPAC name is 5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]-2-[4-(trifluoromethoxy)phenyl]pyridine.

Molecular Properties

Compound Name5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]-2-[4-(trifluoromethoxy)phenyl]pyridine
PubChem CID19386299
Molecular FormulaC21H18F3NO3
Molecular Weight389.37 g/mol
Exact Mass389.12
IUPAC Name5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]-2-[4-(trifluoromethoxy)phenyl]pyridine
SMILESC/C=C/C1COC(C#Cc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)OC1
InChIInChI=1S/C21H18F3NO3/c1-2-3-16-13-26-20(27-14-16)11-5-15-4-10-19(25-12-15)17-6-8-18(9-7-17)28-21(22,23)24/h2-4,6-10,12,16,20H,13-14H2,1H3/b3-2+
InChIKeyWTENHYFUWZIHJU-NSCUHMNNSA-N
XLogP4.56
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]-2-[4-(trifluoromethoxy)phenyl]pyridine?
The IUPAC name of 5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]-2-[4-(trifluoromethoxy)phenyl]pyridine (CID 19386299) is 5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]-2-[4-(trifluoromethoxy)phenyl]pyridine.
What is the SMILES notation for 5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]-2-[4-(trifluoromethoxy)phenyl]pyridine?
The canonical SMILES for 5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]-2-[4-(trifluoromethoxy)phenyl]pyridine is C/C=C/C1COC(C#Cc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)OC1.
What is the InChIKey of 5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]-2-[4-(trifluoromethoxy)phenyl]pyridine?
The InChIKey is WTENHYFUWZIHJU-NSCUHMNNSA-N. The full InChI is InChI=1S/C21H18F3NO3/c1-2-3-16-13-26-20(27-14-16)11-5-15-4-10-19(25-12-15)17-6-8-18(9-7-17)28-21(22,23)24/h2-4,6-10,12,16,20H,13-14H2,1H3/b3-2+.
What are the key properties of 5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]-2-[4-(trifluoromethoxy)phenyl]pyridine?
5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]-2-[4-(trifluoromethoxy)phenyl]pyridine has a molecular weight of 389.37 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]-2-[4-(trifluoromethoxy)phenyl]pyridine is sourced from PubChem (CID 19386299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).