4-[2-(cyclopropylmethoxy)-5-[methyl(oxo)silyl]phenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one

C22H20F3NO3Si — CID 147909564

IUPAC4-[2-(cyclopropylmethoxy)-5-[methyl(oxo)silyl]phenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one
SMILESCn1cc(-c2cc([Si](C)=O)ccc2OCC2CC2)c2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C22H20F3NO3Si/c1-26-11-19(17-9-14(22(23,24)25)5-7-16(17)21(26)27)18-10-15(30(2)28)6-8-20(18)29-12-13-3-4-13/h5-11,13H,3-4,12H2,1-2H3
InChIKeyIFVPAMIICGATBO-UHFFFAOYSA-N
MW431.49 g/mol
LogP4.27
Rot. Bonds5

About 4-[2-(cyclopropylmethoxy)-5-[methyl(oxo)silyl]phenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one

4-[2-(cyclopropylmethoxy)-5-[methyl(oxo)silyl]phenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one (PubChem CID 147909564) has the molecular formula C22H20F3NO3Si and a molecular weight of 431.49 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-[methyl(oxo)silyl]phenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-[methyl(oxo)silyl]phenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one
PubChem CID147909564
Molecular FormulaC22H20F3NO3Si
Molecular Weight431.49 g/mol
Exact Mass431.12
IUPAC Name4-[2-(cyclopropylmethoxy)-5-[methyl(oxo)silyl]phenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one
SMILESCn1cc(-c2cc([Si](C)=O)ccc2OCC2CC2)c2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C22H20F3NO3Si/c1-26-11-19(17-9-14(22(23,24)25)5-7-16(17)21(26)27)18-10-15(30(2)28)6-8-20(18)29-12-13-3-4-13/h5-11,13H,3-4,12H2,1-2H3
InChIKeyIFVPAMIICGATBO-UHFFFAOYSA-N
XLogP4.27
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-5-[methyl(oxo)silyl]phenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-[methyl(oxo)silyl]phenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one (CID 147909564) is 4-[2-(cyclopropylmethoxy)-5-[methyl(oxo)silyl]phenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-[methyl(oxo)silyl]phenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-[methyl(oxo)silyl]phenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one is Cn1cc(-c2cc([Si](C)=O)ccc2OCC2CC2)c2cc(C(F)(F)F)ccc2c1=O.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-[methyl(oxo)silyl]phenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one?
The InChIKey is IFVPAMIICGATBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO3Si/c1-26-11-19(17-9-14(22(23,24)25)5-7-16(17)21(26)27)18-10-15(30(2)28)6-8-20(18)29-12-13-3-4-13/h5-11,13H,3-4,12H2,1-2H3.
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-[methyl(oxo)silyl]phenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one?
4-[2-(cyclopropylmethoxy)-5-[methyl(oxo)silyl]phenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one has a molecular weight of 431.49 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-5-[methyl(oxo)silyl]phenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one is sourced from PubChem (CID 147909564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).