1-(2-fluorophenyl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione

C16H14FNO3 — CID 90371080

IUPAC1-(2-fluorophenyl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione
SMILESCOc1cccnc1C(=O)CCC(=O)c1ccccc1F
InChIInChI=1S/C16H14FNO3/c1-21-15-7-4-10-18-16(15)14(20)9-8-13(19)11-5-2-3-6-12(11)17/h2-7,10H,8-9H2,1H3
InChIKeyLEOUGCWFHJRIFW-UHFFFAOYSA-N
MW287.29 g/mol
LogP3.08
Rot. Bonds6

About 1-(2-fluorophenyl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione

1-(2-fluorophenyl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione (PubChem CID 90371080) has the molecular formula C16H14FNO3 and a molecular weight of 287.29 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(2-fluorophenyl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione
PubChem CID90371080
Molecular FormulaC16H14FNO3
Molecular Weight287.29 g/mol
Exact Mass287.10
IUPAC Name1-(2-fluorophenyl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione
SMILESCOc1cccnc1C(=O)CCC(=O)c1ccccc1F
InChIInChI=1S/C16H14FNO3/c1-21-15-7-4-10-18-16(15)14(20)9-8-13(19)11-5-2-3-6-12(11)17/h2-7,10H,8-9H2,1H3
InChIKeyLEOUGCWFHJRIFW-UHFFFAOYSA-N
XLogP3.08
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione?
The IUPAC name of 1-(2-fluorophenyl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione (CID 90371080) is 1-(2-fluorophenyl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione.
What is the SMILES notation for 1-(2-fluorophenyl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione?
The canonical SMILES for 1-(2-fluorophenyl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione is COc1cccnc1C(=O)CCC(=O)c1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione?
The InChIKey is LEOUGCWFHJRIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO3/c1-21-15-7-4-10-18-16(15)14(20)9-8-13(19)11-5-2-3-6-12(11)17/h2-7,10H,8-9H2,1H3.
What are the key properties of 1-(2-fluorophenyl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione?
1-(2-fluorophenyl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione has a molecular weight of 287.29 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione is sourced from PubChem (CID 90371080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).