(E)-3-[2-(6-fluoro-3-pyridinyl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one

C21H16FNO2 — CID 118725321

IUPAC(E)-3-[2-(6-fluoro-3-pyridinyl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccccc2-c2ccc(F)nc2)cc1
InChIInChI=1S/C21H16FNO2/c1-25-18-10-6-16(7-11-18)20(24)12-8-15-4-2-3-5-19(15)17-9-13-21(22)23-14-17/h2-14H,1H3/b12-8+
InChIKeyFPSRRSREUAEGHQ-XYOKQWHBSA-N
MW333.36 g/mol
LogP4.79
Rot. Bonds5

About (E)-3-[2-(6-fluoro-3-pyridinyl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one

(E)-3-[2-(6-fluoro-3-pyridinyl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 118725321) has the molecular formula C21H16FNO2 and a molecular weight of 333.36 g/mol. Its IUPAC name is (E)-3-[2-(6-fluoro-3-pyridinyl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2-(6-fluoro-3-pyridinyl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID118725321
Molecular FormulaC21H16FNO2
Molecular Weight333.36 g/mol
Exact Mass333.12
IUPAC Name(E)-3-[2-(6-fluoro-3-pyridinyl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccccc2-c2ccc(F)nc2)cc1
InChIInChI=1S/C21H16FNO2/c1-25-18-10-6-16(7-11-18)20(24)12-8-15-4-2-3-5-19(15)17-9-13-21(22)23-14-17/h2-14H,1H3/b12-8+
InChIKeyFPSRRSREUAEGHQ-XYOKQWHBSA-N
XLogP4.79
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(6-fluoro-3-pyridinyl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[2-(6-fluoro-3-pyridinyl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one (CID 118725321) is (E)-3-[2-(6-fluoro-3-pyridinyl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2-(6-fluoro-3-pyridinyl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[2-(6-fluoro-3-pyridinyl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccccc2-c2ccc(F)nc2)cc1.
What is the InChIKey of (E)-3-[2-(6-fluoro-3-pyridinyl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is FPSRRSREUAEGHQ-XYOKQWHBSA-N. The full InChI is InChI=1S/C21H16FNO2/c1-25-18-10-6-16(7-11-18)20(24)12-8-15-4-2-3-5-19(15)17-9-13-21(22)23-14-17/h2-14H,1H3/b12-8+.
What are the key properties of (E)-3-[2-(6-fluoro-3-pyridinyl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one?
(E)-3-[2-(6-fluoro-3-pyridinyl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 333.36 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(6-fluoro-3-pyridinyl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 118725321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).