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

C21H19F2NO3 — CID 19386398

IUPAC2-[4-(difluoromethoxy)phenyl]-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine
SMILESC/C=C/C1COC(C#Cc2ccc(-c3ccc(OC(F)F)cc3)nc2)OC1
InChIInChI=1S/C21H19F2NO3/c1-2-3-16-13-25-20(26-14-16)11-5-15-4-10-19(24-12-15)17-6-8-18(9-7-17)27-21(22)23/h2-4,6-10,12,16,20-21H,13-14H2,1H3/b3-2+
InChIKeyHTHYOJCKFVAINJ-NSCUHMNNSA-N
MW371.38 g/mol
LogP4.27
Rot. Bonds4

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

2-[4-(difluoromethoxy)phenyl]-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine (PubChem CID 19386398) has the molecular formula C21H19F2NO3 and a molecular weight of 371.38 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)phenyl]-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)phenyl]-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine
PubChem CID19386398
Molecular FormulaC21H19F2NO3
Molecular Weight371.38 g/mol
Exact Mass371.13
IUPAC Name2-[4-(difluoromethoxy)phenyl]-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine
SMILESC/C=C/C1COC(C#Cc2ccc(-c3ccc(OC(F)F)cc3)nc2)OC1
InChIInChI=1S/C21H19F2NO3/c1-2-3-16-13-25-20(26-14-16)11-5-15-4-10-19(24-12-15)17-6-8-18(9-7-17)27-21(22)23/h2-4,6-10,12,16,20-21H,13-14H2,1H3/b3-2+
InChIKeyHTHYOJCKFVAINJ-NSCUHMNNSA-N
XLogP4.27
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 54.27
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 2-[4-(difluoromethoxy)phenyl]-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine?
The IUPAC name of 2-[4-(difluoromethoxy)phenyl]-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine (CID 19386398) is 2-[4-(difluoromethoxy)phenyl]-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine.
What is the SMILES notation for 2-[4-(difluoromethoxy)phenyl]-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine?
The canonical SMILES for 2-[4-(difluoromethoxy)phenyl]-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine is C/C=C/C1COC(C#Cc2ccc(-c3ccc(OC(F)F)cc3)nc2)OC1.
What is the InChIKey of 2-[4-(difluoromethoxy)phenyl]-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine?
The InChIKey is HTHYOJCKFVAINJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C21H19F2NO3/c1-2-3-16-13-25-20(26-14-16)11-5-15-4-10-19(24-12-15)17-6-8-18(9-7-17)27-21(22)23/h2-4,6-10,12,16,20-21H,13-14H2,1H3/b3-2+.
What are the key properties of 2-[4-(difluoromethoxy)phenyl]-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine?
2-[4-(difluoromethoxy)phenyl]-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine has a molecular weight of 371.38 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)phenyl]-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine is sourced from PubChem (CID 19386398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).