1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione

C18H16FNO3 — CID 90363861

IUPAC1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ncccc1F)c1ccc2c(c1)CCCO2
InChIInChI=1S/C18H16FNO3/c19-14-4-1-9-20-18(14)16(22)7-6-15(21)12-5-8-17-13(11-12)3-2-10-23-17/h1,4-5,8-9,11H,2-3,6-7,10H2
InChIKeyWJMQBDZYDGTAJO-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.39
Rot. Bonds5

About 1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione

1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione (PubChem CID 90363861) has the molecular formula C18H16FNO3 and a molecular weight of 313.33 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione
PubChem CID90363861
Molecular FormulaC18H16FNO3
Molecular Weight313.33 g/mol
Exact Mass313.11
IUPAC Name1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ncccc1F)c1ccc2c(c1)CCCO2
InChIInChI=1S/C18H16FNO3/c19-14-4-1-9-20-18(14)16(22)7-6-15(21)12-5-8-17-13(11-12)3-2-10-23-17/h1,4-5,8-9,11H,2-3,6-7,10H2
InChIKeyWJMQBDZYDGTAJO-UHFFFAOYSA-N
XLogP3.39
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione (CID 90363861) is 1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione is O=C(CCC(=O)c1ncccc1F)c1ccc2c(c1)CCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione?
The InChIKey is WJMQBDZYDGTAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO3/c19-14-4-1-9-20-18(14)16(22)7-6-15(21)12-5-8-17-13(11-12)3-2-10-23-17/h1,4-5,8-9,11H,2-3,6-7,10H2.
What are the key properties of 1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione?
1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione has a molecular weight of 313.33 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione is sourced from PubChem (CID 90363861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).