5-[5-amino-2-(4,5-difluoro-2-iodophenoxy)phenyl]-4-chloro-1-methylpyridin-2-one

C18H12ClF2IN2O2 — CID 118137847

IUPAC5-[5-amino-2-(4,5-difluoro-2-iodophenoxy)phenyl]-4-chloro-1-methylpyridin-2-one
SMILESCn1cc(-c2cc(N)ccc2Oc2cc(F)c(F)cc2I)c(Cl)cc1=O
InChIInChI=1S/C18H12ClF2IN2O2/c1-24-8-11(12(19)5-18(24)25)10-4-9(23)2-3-16(10)26-17-7-14(21)13(20)6-15(17)22/h2-8H,23H2,1H3
InChIKeyQXAMARSUIUDGDX-UHFFFAOYSA-N
MW488.66 g/mol
LogP4.96
Rot. Bonds3

About 5-[5-amino-2-(4,5-difluoro-2-iodophenoxy)phenyl]-4-chloro-1-methylpyridin-2-one

5-[5-amino-2-(4,5-difluoro-2-iodophenoxy)phenyl]-4-chloro-1-methylpyridin-2-one (PubChem CID 118137847) has the molecular formula C18H12ClF2IN2O2 and a molecular weight of 488.66 g/mol. Its IUPAC name is 5-[5-amino-2-(4,5-difluoro-2-iodophenoxy)phenyl]-4-chloro-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[5-amino-2-(4,5-difluoro-2-iodophenoxy)phenyl]-4-chloro-1-methylpyridin-2-one
PubChem CID118137847
Molecular FormulaC18H12ClF2IN2O2
Molecular Weight488.66 g/mol
Exact Mass487.96
IUPAC Name5-[5-amino-2-(4,5-difluoro-2-iodophenoxy)phenyl]-4-chloro-1-methylpyridin-2-one
SMILESCn1cc(-c2cc(N)ccc2Oc2cc(F)c(F)cc2I)c(Cl)cc1=O
InChIInChI=1S/C18H12ClF2IN2O2/c1-24-8-11(12(19)5-18(24)25)10-4-9(23)2-3-16(10)26-17-7-14(21)13(20)6-15(17)22/h2-8H,23H2,1H3
InChIKeyQXAMARSUIUDGDX-UHFFFAOYSA-N
XLogP4.96
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.66
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-amino-2-(4,5-difluoro-2-iodophenoxy)phenyl]-4-chloro-1-methylpyridin-2-one?
The IUPAC name of 5-[5-amino-2-(4,5-difluoro-2-iodophenoxy)phenyl]-4-chloro-1-methylpyridin-2-one (CID 118137847) is 5-[5-amino-2-(4,5-difluoro-2-iodophenoxy)phenyl]-4-chloro-1-methylpyridin-2-one.
What is the SMILES notation for 5-[5-amino-2-(4,5-difluoro-2-iodophenoxy)phenyl]-4-chloro-1-methylpyridin-2-one?
The canonical SMILES for 5-[5-amino-2-(4,5-difluoro-2-iodophenoxy)phenyl]-4-chloro-1-methylpyridin-2-one is Cn1cc(-c2cc(N)ccc2Oc2cc(F)c(F)cc2I)c(Cl)cc1=O.
What is the InChIKey of 5-[5-amino-2-(4,5-difluoro-2-iodophenoxy)phenyl]-4-chloro-1-methylpyridin-2-one?
The InChIKey is QXAMARSUIUDGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF2IN2O2/c1-24-8-11(12(19)5-18(24)25)10-4-9(23)2-3-16(10)26-17-7-14(21)13(20)6-15(17)22/h2-8H,23H2,1H3.
What are the key properties of 5-[5-amino-2-(4,5-difluoro-2-iodophenoxy)phenyl]-4-chloro-1-methylpyridin-2-one?
5-[5-amino-2-(4,5-difluoro-2-iodophenoxy)phenyl]-4-chloro-1-methylpyridin-2-one has a molecular weight of 488.66 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-amino-2-(4,5-difluoro-2-iodophenoxy)phenyl]-4-chloro-1-methylpyridin-2-one is sourced from PubChem (CID 118137847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).