2-[4-[3-(4-fluorobenzoyl)-4-methoxyphenoxy]-3,5-dimethylphenyl]-1,2,4-triazine-3,5-dione

C25H20FN3O5 — CID 22339706

IUPAC2-[4-[3-(4-fluorobenzoyl)-4-methoxyphenoxy]-3,5-dimethylphenyl]-1,2,4-triazine-3,5-dione
SMILESCOc1ccc(Oc2c(C)cc(-n3ncc(=O)[nH]c3=O)cc2C)cc1C(=O)c1ccc(F)cc1
InChIInChI=1S/C25H20FN3O5/c1-14-10-18(29-25(32)28-22(30)13-27-29)11-15(2)24(14)34-19-8-9-21(33-3)20(12-19)23(31)16-4-6-17(26)7-5-16/h4-13H,1-3H3,(H,28,30,32)
InChIKeyZMSUHVUQUXBFFT-UHFFFAOYSA-N
MW461.45 g/mol
LogP3.71
Rot. Bonds6

About 2-[4-[3-(4-fluorobenzoyl)-4-methoxyphenoxy]-3,5-dimethylphenyl]-1,2,4-triazine-3,5-dione

2-[4-[3-(4-fluorobenzoyl)-4-methoxyphenoxy]-3,5-dimethylphenyl]-1,2,4-triazine-3,5-dione (PubChem CID 22339706) has the molecular formula C25H20FN3O5 and a molecular weight of 461.45 g/mol. Its IUPAC name is 2-[4-[3-(4-fluorobenzoyl)-4-methoxyphenoxy]-3,5-dimethylphenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[4-[3-(4-fluorobenzoyl)-4-methoxyphenoxy]-3,5-dimethylphenyl]-1,2,4-triazine-3,5-dione
PubChem CID22339706
Molecular FormulaC25H20FN3O5
Molecular Weight461.45 g/mol
Exact Mass461.14
IUPAC Name2-[4-[3-(4-fluorobenzoyl)-4-methoxyphenoxy]-3,5-dimethylphenyl]-1,2,4-triazine-3,5-dione
SMILESCOc1ccc(Oc2c(C)cc(-n3ncc(=O)[nH]c3=O)cc2C)cc1C(=O)c1ccc(F)cc1
InChIInChI=1S/C25H20FN3O5/c1-14-10-18(29-25(32)28-22(30)13-27-29)11-15(2)24(14)34-19-8-9-21(33-3)20(12-19)23(31)16-4-6-17(26)7-5-16/h4-13H,1-3H3,(H,28,30,32)
InChIKeyZMSUHVUQUXBFFT-UHFFFAOYSA-N
XLogP3.71
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[3-(4-fluorobenzoyl)-4-methoxyphenoxy]-3,5-dimethylphenyl]-1,2,4-triazine-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-[4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dimethylphenoxy]-2-hydroxyphenyl]-4-(trifluoromethoxy)benzamide
CID 22339473
[5-(2,6-dichlorophenoxy)-2-methoxyphenyl]-(4-fluorophenyl)methanone
CID 141114249
2-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-dione
CID 12569276
2-[3,5-dichloro-4-[4-hydroxy-3-(8-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione
CID 22339402
(2,5-dimethoxyphenyl)-(3-fluoro-4-methylphenyl)methanone
CID 43337370
(5-fluoro-2-methoxyphenyl)-(4-hydroxyphenyl)methanone
CID 82086032
2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-6-(piperidine-1-carbonyl)-1,2,4-triazine-3,5-dione
CID 22339583
(4-fluorophenyl)-(2,3,4-trimethoxyphenyl)methanone
CID 43588922
(5-fluoro-2-methoxyphenyl)-(4-fluoro-3-methylphenyl)methanone
CID 63209421
2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-N-(4-methylcyclohexyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 90884121
(2-fluoro-4-methoxyphenyl)-(4-fluorophenyl)methanone
CID 22475212
2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-3,5-dioxo-N-(pyrimidin-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 91446610

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-fluorobenzoyl)-4-methoxyphenoxy]-3,5-dimethylphenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[4-[3-(4-fluorobenzoyl)-4-methoxyphenoxy]-3,5-dimethylphenyl]-1,2,4-triazine-3,5-dione (CID 22339706) is 2-[4-[3-(4-fluorobenzoyl)-4-methoxyphenoxy]-3,5-dimethylphenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[4-[3-(4-fluorobenzoyl)-4-methoxyphenoxy]-3,5-dimethylphenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[4-[3-(4-fluorobenzoyl)-4-methoxyphenoxy]-3,5-dimethylphenyl]-1,2,4-triazine-3,5-dione is COc1ccc(Oc2c(C)cc(-n3ncc(=O)[nH]c3=O)cc2C)cc1C(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[4-[3-(4-fluorobenzoyl)-4-methoxyphenoxy]-3,5-dimethylphenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is ZMSUHVUQUXBFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O5/c1-14-10-18(29-25(32)28-22(30)13-27-29)11-15(2)24(14)34-19-8-9-21(33-3)20(12-19)23(31)16-4-6-17(26)7-5-16/h4-13H,1-3H3,(H,28,30,32).
What are the key properties of 2-[4-[3-(4-fluorobenzoyl)-4-methoxyphenoxy]-3,5-dimethylphenyl]-1,2,4-triazine-3,5-dione?
2-[4-[3-(4-fluorobenzoyl)-4-methoxyphenoxy]-3,5-dimethylphenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 461.45 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-fluorobenzoyl)-4-methoxyphenoxy]-3,5-dimethylphenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 22339706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).