2-[5-[[3-[(3E,5Z)-3-ethyl-7-fluorohepta-1,3,5-trien-4-yl]-2-pyridinyl]oxy]-2-pyridinyl]-2,2-difluoroethanol

C21H21F3N2O2 — CID 135246654

IUPAC2-[5-[[3-[(3E,5Z)-3-ethyl-7-fluorohepta-1,3,5-trien-4-yl]-2-pyridinyl]oxy]-2-pyridinyl]-2,2-difluoroethanol
SMILESC=C/C(CC)=C(\C=C/CF)c1cccnc1Oc1ccc(C(F)(F)CO)nc1
InChIInChI=1S/C21H21F3N2O2/c1-3-15(4-2)17(7-5-11-22)18-8-6-12-25-20(18)28-16-9-10-19(26-13-16)21(23,24)14-27/h3,5-10,12-13,27H,1,4,11,14H2,2H3/b7-5-,17-15-
InChIKeyKCKYLKHRHSBVEB-HTKLXFQESA-N
MW390.41 g/mol
LogP5.23
Rot. Bonds9

About 2-[5-[[3-[(3E,5Z)-3-ethyl-7-fluorohepta-1,3,5-trien-4-yl]-2-pyridinyl]oxy]-2-pyridinyl]-2,2-difluoroethanol

2-[5-[[3-[(3E,5Z)-3-ethyl-7-fluorohepta-1,3,5-trien-4-yl]-2-pyridinyl]oxy]-2-pyridinyl]-2,2-difluoroethanol (PubChem CID 135246654) has the molecular formula C21H21F3N2O2 and a molecular weight of 390.41 g/mol. Its IUPAC name is 2-[5-[[3-[(3E,5Z)-3-ethyl-7-fluorohepta-1,3,5-trien-4-yl]-2-pyridinyl]oxy]-2-pyridinyl]-2,2-difluoroethanol.

Molecular Properties

Compound Name2-[5-[[3-[(3E,5Z)-3-ethyl-7-fluorohepta-1,3,5-trien-4-yl]-2-pyridinyl]oxy]-2-pyridinyl]-2,2-difluoroethanol
PubChem CID135246654
Molecular FormulaC21H21F3N2O2
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Name2-[5-[[3-[(3E,5Z)-3-ethyl-7-fluorohepta-1,3,5-trien-4-yl]-2-pyridinyl]oxy]-2-pyridinyl]-2,2-difluoroethanol
SMILESC=C/C(CC)=C(\C=C/CF)c1cccnc1Oc1ccc(C(F)(F)CO)nc1
InChIInChI=1S/C21H21F3N2O2/c1-3-15(4-2)17(7-5-11-22)18-8-6-12-25-20(18)28-16-9-10-19(26-13-16)21(23,24)14-27/h3,5-10,12-13,27H,1,4,11,14H2,2H3/b7-5-,17-15-
InChIKeyKCKYLKHRHSBVEB-HTKLXFQESA-N
XLogP5.23
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.41
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-[(3E,5Z)-3-ethyl-7-fluorohepta-1,3,5-trien-4-yl]-2-pyridinyl]oxy]-2-pyridinyl]-2,2-difluoroethanol?
The IUPAC name of 2-[5-[[3-[(3E,5Z)-3-ethyl-7-fluorohepta-1,3,5-trien-4-yl]-2-pyridinyl]oxy]-2-pyridinyl]-2,2-difluoroethanol (CID 135246654) is 2-[5-[[3-[(3E,5Z)-3-ethyl-7-fluorohepta-1,3,5-trien-4-yl]-2-pyridinyl]oxy]-2-pyridinyl]-2,2-difluoroethanol.
What is the SMILES notation for 2-[5-[[3-[(3E,5Z)-3-ethyl-7-fluorohepta-1,3,5-trien-4-yl]-2-pyridinyl]oxy]-2-pyridinyl]-2,2-difluoroethanol?
The canonical SMILES for 2-[5-[[3-[(3E,5Z)-3-ethyl-7-fluorohepta-1,3,5-trien-4-yl]-2-pyridinyl]oxy]-2-pyridinyl]-2,2-difluoroethanol is C=C/C(CC)=C(\C=C/CF)c1cccnc1Oc1ccc(C(F)(F)CO)nc1.
What is the InChIKey of 2-[5-[[3-[(3E,5Z)-3-ethyl-7-fluorohepta-1,3,5-trien-4-yl]-2-pyridinyl]oxy]-2-pyridinyl]-2,2-difluoroethanol?
The InChIKey is KCKYLKHRHSBVEB-HTKLXFQESA-N. The full InChI is InChI=1S/C21H21F3N2O2/c1-3-15(4-2)17(7-5-11-22)18-8-6-12-25-20(18)28-16-9-10-19(26-13-16)21(23,24)14-27/h3,5-10,12-13,27H,1,4,11,14H2,2H3/b7-5-,17-15-.
What are the key properties of 2-[5-[[3-[(3E,5Z)-3-ethyl-7-fluorohepta-1,3,5-trien-4-yl]-2-pyridinyl]oxy]-2-pyridinyl]-2,2-difluoroethanol?
2-[5-[[3-[(3E,5Z)-3-ethyl-7-fluorohepta-1,3,5-trien-4-yl]-2-pyridinyl]oxy]-2-pyridinyl]-2,2-difluoroethanol has a molecular weight of 390.41 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3-[(3E,5Z)-3-ethyl-7-fluorohepta-1,3,5-trien-4-yl]-2-pyridinyl]oxy]-2-pyridinyl]-2,2-difluoroethanol is sourced from PubChem (CID 135246654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).