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

C47H39F4N3O7 — CID 159730269

IUPAC1-(3-fluorophenyl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(3-fluorophenyl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione
SMILESCOc1cccnc1C(=O)CCC(=O)c1ccccc1F.Cc1cccnc1C(=O)CCC(=O)c1cccc(F)c1.O=C(CCC(=O)c1ncccc1F)c1cccc(F)c1
InChIInChI=1S/C16H14FNO3.C16H14FNO2.C15H11F2NO2/c1-21-15-7-4-10-18-16(15)14(20)9-8-13(19)11-5-2-3-6-12(11)17;1-11-4-3-9-18-16(11)15(20)8-7-14(19)12-5-2-6-13(17)10-12;16-11-4-1-3-10(9-11)13(19)6-7-14(20)15-12(17)5-2-8-18-15/h2-7,10H,8-9H2,1H3;2-6,9-10H,7-8H2,1H3;1-5,8-9H,6-7H2
InChIKeyNBDONWKZUGNNHM-UHFFFAOYSA-N
MW833.84 g/mol
LogP9.66
Rot. Bonds16

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

1-(3-fluorophenyl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(3-fluorophenyl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione (PubChem CID 159730269) has the molecular formula C47H39F4N3O7 and a molecular weight of 833.84 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(3-fluorophenyl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(3-fluorophenyl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(3-fluorophenyl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione
PubChem CID159730269
Molecular FormulaC47H39F4N3O7
Molecular Weight833.84 g/mol
Exact Mass833.27
IUPAC Name1-(3-fluorophenyl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(3-fluorophenyl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione
SMILESCOc1cccnc1C(=O)CCC(=O)c1ccccc1F.Cc1cccnc1C(=O)CCC(=O)c1cccc(F)c1.O=C(CCC(=O)c1ncccc1F)c1cccc(F)c1
InChIInChI=1S/C16H14FNO3.C16H14FNO2.C15H11F2NO2/c1-21-15-7-4-10-18-16(15)14(20)9-8-13(19)11-5-2-3-6-12(11)17;1-11-4-3-9-18-16(11)15(20)8-7-14(19)12-5-2-6-13(17)10-12;16-11-4-1-3-10(9-11)13(19)6-7-14(20)15-12(17)5-2-8-18-15/h2-7,10H,8-9H2,1H3;2-6,9-10H,7-8H2,1H3;1-5,8-9H,6-7H2
InChIKeyNBDONWKZUGNNHM-UHFFFAOYSA-N
XLogP9.66
TPSA150.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.84
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-(3-fluorophenyl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(3-fluorophenyl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione with MolForge

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Related Compounds

8-(2-Fluorophenyl)-2-morpholin-4-ylpyrano[2,3-c]pyridin-4-one
CID 134805468
8-(2-Fluorophenyl)-2-pyridin-2-ylpyrano[2,3-c]pyridin-4-one
CID 134807375
8-(4-Fluorophenyl)-2-morpholin-4-ylpyrano[2,3-c]pyridin-4-one
CID 134807655
8-(2-Fluorophenyl)-2-pyridin-3-ylpyrano[2,3-c]pyridin-4-one
CID 134808899
8-(3-Fluorophenyl)-2-morpholin-4-ylpyrano[2,3-c]pyridin-4-one
CID 134809476
8-(2-Fluorophenyl)-2-(4-methylpiperazin-1-yl)pyrano[2,3-c]pyridin-4-one
CID 134809913
8-(3-Fluorophenyl)-2-(4-methylpiperazin-1-yl)pyrano[2,3-c]pyridin-4-one
CID 134809924
8-(4-Fluoro-2-methoxyphenyl)-2-morpholin-4-ylpyrano[2,3-c]pyridin-4-one
CID 134810395
8-(4-Fluorophenyl)-2-(4-methylpiperazin-1-yl)pyrano[2,3-c]pyridin-4-one
CID 134810479
8-(2-Phenoxyphenyl)-2-pyridin-4-ylpyrano[2,3-c]pyridin-4-one
CID 134807891
8-(4-Fluoro-2-methoxyphenyl)-2-pyridin-3-ylpyrano[2,3-c]pyridin-4-one
CID 134805102
8-(2-Fluorophenyl)-2-pyridin-4-ylpyrano[2,3-c]pyridin-4-one
CID 134805135

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(3-fluorophenyl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione?
The IUPAC name of 1-(3-fluorophenyl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(3-fluorophenyl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione (CID 159730269) is 1-(3-fluorophenyl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(3-fluorophenyl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione.
What is the SMILES notation for 1-(3-fluorophenyl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(3-fluorophenyl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione?
The canonical SMILES for 1-(3-fluorophenyl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(3-fluorophenyl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione is COc1cccnc1C(=O)CCC(=O)c1ccccc1F.Cc1cccnc1C(=O)CCC(=O)c1cccc(F)c1.O=C(CCC(=O)c1ncccc1F)c1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(3-fluorophenyl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione?
The InChIKey is NBDONWKZUGNNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO3.C16H14FNO2.C15H11F2NO2/c1-21-15-7-4-10-18-16(15)14(20)9-8-13(19)11-5-2-3-6-12(11)17;1-11-4-3-9-18-16(11)15(20)8-7-14(19)12-5-2-6-13(17)10-12;16-11-4-1-3-10(9-11)13(19)6-7-14(20)15-12(17)5-2-8-18-15/h2-7,10H,8-9H2,1H3;2-6,9-10H,7-8H2,1H3;1-5,8-9H,6-7H2.
What are the key properties of 1-(3-fluorophenyl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(3-fluorophenyl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione?
1-(3-fluorophenyl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(3-fluorophenyl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione has a molecular weight of 833.84 g/mol, XLogP of 9.66, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(2-fluorophenyl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(3-fluorophenyl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione is sourced from PubChem (CID 159730269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).