4-chloro-5-[2-[2-iodo-4-(trifluoromethyl)phenoxy]-5-nitrophenyl]-1-methylpyridin-2-one

C19H11ClF3IN2O4 — CID 118137772

IUPAC4-chloro-5-[2-[2-iodo-4-(trifluoromethyl)phenoxy]-5-nitrophenyl]-1-methylpyridin-2-one
SMILESCn1cc(-c2cc([N+](=O)[O-])ccc2Oc2ccc(C(F)(F)F)cc2I)c(Cl)cc1=O
InChIInChI=1S/C19H11ClF3IN2O4/c1-25-9-13(14(20)8-18(25)27)12-7-11(26(28)29)3-5-16(12)30-17-4-2-10(6-15(17)24)19(21,22)23/h2-9H,1H3
InChIKeyGNXYAUMKBLTYBM-UHFFFAOYSA-N
MW550.66 g/mol
LogP6.03
Rot. Bonds4

About 4-chloro-5-[2-[2-iodo-4-(trifluoromethyl)phenoxy]-5-nitrophenyl]-1-methylpyridin-2-one

4-chloro-5-[2-[2-iodo-4-(trifluoromethyl)phenoxy]-5-nitrophenyl]-1-methylpyridin-2-one (PubChem CID 118137772) has the molecular formula C19H11ClF3IN2O4 and a molecular weight of 550.66 g/mol. Its IUPAC name is 4-chloro-5-[2-[2-iodo-4-(trifluoromethyl)phenoxy]-5-nitrophenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-chloro-5-[2-[2-iodo-4-(trifluoromethyl)phenoxy]-5-nitrophenyl]-1-methylpyridin-2-one
PubChem CID118137772
Molecular FormulaC19H11ClF3IN2O4
Molecular Weight550.66 g/mol
Exact Mass549.94
IUPAC Name4-chloro-5-[2-[2-iodo-4-(trifluoromethyl)phenoxy]-5-nitrophenyl]-1-methylpyridin-2-one
SMILESCn1cc(-c2cc([N+](=O)[O-])ccc2Oc2ccc(C(F)(F)F)cc2I)c(Cl)cc1=O
InChIInChI=1S/C19H11ClF3IN2O4/c1-25-9-13(14(20)8-18(25)27)12-7-11(26(28)29)3-5-16(12)30-17-4-2-10(6-15(17)24)19(21,22)23/h2-9H,1H3
InChIKeyGNXYAUMKBLTYBM-UHFFFAOYSA-N
XLogP6.03
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-[2-(4-chloro-2-iodophenoxy)-5-nitrophenyl]-1-methylpyridin-2-one
CID 118137932
4-nitro-1-[4-nitro-2-[4-(trifluoromethyl)phenyl]phenoxy]-2-[4-(trifluoromethyl)phenyl]benzene
CID 23344647
2-(2,4-dichlorophenyl)-1-[2-(2,4-dichlorophenyl)-4-nitrophenoxy]-4-nitrobenzene
CID 21417787
2-iodo-4-nitro-1-(trifluoromethoxy)benzene
CID 56604200
2-chloro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene;N-methylthiohydroxylamine
CID 86740268
5-[2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyridine-4-carbaldehyde
CID 178081357
1-chloro-4-[2-[2-(4-chloro-3-methylphenyl)-4-nitrophenoxy]-5-nitrophenyl]-2-methylbenzene
CID 21120226
4-nitro-1-(trifluoromethoxy)-2-[3-(trifluoromethyl)phenyl]benzene
CID 134630334
1-chloro-4-nitro-2-(trifluoromethoxy)benzene
CID 71669332
2-chloro-N-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)benzenesulfonamide
CID 26951385
3-butyl-1-[3-butyl-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrophenoxy]-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrobenzene
CID 21280080
1,3,5-trichloro-2-[5-nitro-2-(trifluoromethyl)phenyl]benzene
CID 134630364

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-[2-iodo-4-(trifluoromethyl)phenoxy]-5-nitrophenyl]-1-methylpyridin-2-one?
The IUPAC name of 4-chloro-5-[2-[2-iodo-4-(trifluoromethyl)phenoxy]-5-nitrophenyl]-1-methylpyridin-2-one (CID 118137772) is 4-chloro-5-[2-[2-iodo-4-(trifluoromethyl)phenoxy]-5-nitrophenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-chloro-5-[2-[2-iodo-4-(trifluoromethyl)phenoxy]-5-nitrophenyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-chloro-5-[2-[2-iodo-4-(trifluoromethyl)phenoxy]-5-nitrophenyl]-1-methylpyridin-2-one is Cn1cc(-c2cc([N+](=O)[O-])ccc2Oc2ccc(C(F)(F)F)cc2I)c(Cl)cc1=O.
What is the InChIKey of 4-chloro-5-[2-[2-iodo-4-(trifluoromethyl)phenoxy]-5-nitrophenyl]-1-methylpyridin-2-one?
The InChIKey is GNXYAUMKBLTYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3IN2O4/c1-25-9-13(14(20)8-18(25)27)12-7-11(26(28)29)3-5-16(12)30-17-4-2-10(6-15(17)24)19(21,22)23/h2-9H,1H3.
What are the key properties of 4-chloro-5-[2-[2-iodo-4-(trifluoromethyl)phenoxy]-5-nitrophenyl]-1-methylpyridin-2-one?
4-chloro-5-[2-[2-iodo-4-(trifluoromethyl)phenoxy]-5-nitrophenyl]-1-methylpyridin-2-one has a molecular weight of 550.66 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[2-[2-iodo-4-(trifluoromethyl)phenoxy]-5-nitrophenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 118137772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).