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

C23H24F3NO3Si — CID 123813916

IUPAC4-[2-(cyclopropylmethoxy)-5-[hydroxy(dimethyl)silyl]phenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one
SMILESCn1cc(-c2cc([Si](C)(C)O)ccc2OCC2CC2)c2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C23H24F3NO3Si/c1-27-12-20(18-10-15(23(24,25)26)6-8-17(18)22(27)28)19-11-16(31(2,3)29)7-9-21(19)30-13-14-4-5-14/h6-12,14,29H,4-5,13H2,1-3H3
InChIKeyXJKSETAKIWIUGJ-UHFFFAOYSA-N
MW447.53 g/mol
LogP4.42
Rot. Bonds5

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

4-[2-(cyclopropylmethoxy)-5-[hydroxy(dimethyl)silyl]phenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one (PubChem CID 123813916) has the molecular formula C23H24F3NO3Si and a molecular weight of 447.53 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-[hydroxy(dimethyl)silyl]phenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-[hydroxy(dimethyl)silyl]phenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one
PubChem CID123813916
Molecular FormulaC23H24F3NO3Si
Molecular Weight447.53 g/mol
Exact Mass447.15
IUPAC Name4-[2-(cyclopropylmethoxy)-5-[hydroxy(dimethyl)silyl]phenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one
SMILESCn1cc(-c2cc([Si](C)(C)O)ccc2OCC2CC2)c2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C23H24F3NO3Si/c1-27-12-20(18-10-15(23(24,25)26)6-8-17(18)22(27)28)19-11-16(31(2,3)29)7-9-21(19)30-13-14-4-5-14/h6-12,14,29H,4-5,13H2,1-3H3
InChIKeyXJKSETAKIWIUGJ-UHFFFAOYSA-N
XLogP4.42
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 54.42
H-Bond Donors ≤ 51
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-[hydroxy(dimethyl)silyl]phenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-[hydroxy(dimethyl)silyl]phenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one (CID 123813916) is 4-[2-(cyclopropylmethoxy)-5-[hydroxy(dimethyl)silyl]phenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-[hydroxy(dimethyl)silyl]phenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-[hydroxy(dimethyl)silyl]phenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one is Cn1cc(-c2cc([Si](C)(C)O)ccc2OCC2CC2)c2cc(C(F)(F)F)ccc2c1=O.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-[hydroxy(dimethyl)silyl]phenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one?
The InChIKey is XJKSETAKIWIUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO3Si/c1-27-12-20(18-10-15(23(24,25)26)6-8-17(18)22(27)28)19-11-16(31(2,3)29)7-9-21(19)30-13-14-4-5-14/h6-12,14,29H,4-5,13H2,1-3H3.
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-[hydroxy(dimethyl)silyl]phenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one?
4-[2-(cyclopropylmethoxy)-5-[hydroxy(dimethyl)silyl]phenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one has a molecular weight of 447.53 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-5-[hydroxy(dimethyl)silyl]phenyl]-2-methyl-6-(trifluoromethyl)isoquinolin-1-one is sourced from PubChem (CID 123813916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).