3-[4-[(4-chloro-3-nitrophenyl)methoxy]-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C19H12ClF4N3O5 — CID 11145178

IUPAC3-[4-[(4-chloro-3-nitrophenyl)methoxy]-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc(OCc3ccc(Cl)c([N+](=O)[O-])c3)cc2F)c1=O
InChIInChI=1S/C19H12ClF4N3O5/c1-25-16(19(22,23)24)8-17(28)26(18(25)29)14-5-3-11(7-13(14)21)32-9-10-2-4-12(20)15(6-10)27(30)31/h2-8H,9H2,1H3
InChIKeyQVUIALHWOPTRMM-UHFFFAOYSA-N
MW473.77 g/mol
LogP3.83
Rot. Bonds5

About 3-[4-[(4-chloro-3-nitrophenyl)methoxy]-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-[4-[(4-chloro-3-nitrophenyl)methoxy]-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 11145178) has the molecular formula C19H12ClF4N3O5 and a molecular weight of 473.77 g/mol. Its IUPAC name is 3-[4-[(4-chloro-3-nitrophenyl)methoxy]-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-[(4-chloro-3-nitrophenyl)methoxy]-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID11145178
Molecular FormulaC19H12ClF4N3O5
Molecular Weight473.77 g/mol
Exact Mass473.04
IUPAC Name3-[4-[(4-chloro-3-nitrophenyl)methoxy]-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc(OCc3ccc(Cl)c([N+](=O)[O-])c3)cc2F)c1=O
InChIInChI=1S/C19H12ClF4N3O5/c1-25-16(19(22,23)24)8-17(28)26(18(25)29)14-5-3-11(7-13(14)21)32-9-10-2-4-12(20)15(6-10)27(30)31/h2-8H,9H2,1H3
InChIKeyQVUIALHWOPTRMM-UHFFFAOYSA-N
XLogP3.83
TPSA96.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.77
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(6-chloro-3-pyridinyl)methoxy]-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 23377289
4-[(4-chloro-3-nitrophenyl)methoxy]-2-fluoro-1-methylbenzene
CID 107169108
1-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-3-methyl-2,6-dioxopyrimidine-4-carbonitrile
CID 57222021
3-(4-chloro-2-methyl-3-nitro-1-benzofuran-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 23289177
1-chloro-4-[(4-methoxyphenyl)methoxy]-2-nitrobenzene
CID 10661416
5-[(4-chloro-3-nitrophenyl)methoxy]-2,3-dihydro-1H-indene
CID 43350469
3-(2-fluoro-5-hydroxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 174383286
4-[(4-chloro-3-nitrophenyl)methoxy]benzonitrile
CID 43350403
3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19975255
3-(4-chloro-2-fluoro-5-phenoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;ethane
CID 90890748
1-chloro-4-[(3-ethylphenoxy)methyl]-2-nitrobenzene
CID 43350457
3-(4-chloro-2-fluoro-5-propylphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 174518942

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chloro-3-nitrophenyl)methoxy]-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[4-[(4-chloro-3-nitrophenyl)methoxy]-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 11145178) is 3-[4-[(4-chloro-3-nitrophenyl)methoxy]-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-[(4-chloro-3-nitrophenyl)methoxy]-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-[(4-chloro-3-nitrophenyl)methoxy]-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is Cn1c(C(F)(F)F)cc(=O)n(-c2ccc(OCc3ccc(Cl)c([N+](=O)[O-])c3)cc2F)c1=O.
What is the InChIKey of 3-[4-[(4-chloro-3-nitrophenyl)methoxy]-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is QVUIALHWOPTRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF4N3O5/c1-25-16(19(22,23)24)8-17(28)26(18(25)29)14-5-3-11(7-13(14)21)32-9-10-2-4-12(20)15(6-10)27(30)31/h2-8H,9H2,1H3.
What are the key properties of 3-[4-[(4-chloro-3-nitrophenyl)methoxy]-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[4-[(4-chloro-3-nitrophenyl)methoxy]-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 473.77 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-chloro-3-nitrophenyl)methoxy]-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 11145178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).