8-(5-chloropyrimidin-2-yl)oxy-1-(3,3,3-trifluoropropyl)-1,4-dihydroisochromen-3-one

C16H12ClF3N2O3 — CID 135371474

IUPAC8-(5-chloropyrimidin-2-yl)oxy-1-(3,3,3-trifluoropropyl)-1,4-dihydroisochromen-3-one
SMILESO=C1Cc2cccc(Oc3ncc(Cl)cn3)c2C(CCC(F)(F)F)O1
InChIInChI=1S/C16H12ClF3N2O3/c17-10-7-21-15(22-8-10)25-11-3-1-2-9-6-13(23)24-12(14(9)11)4-5-16(18,19)20/h1-3,7-8,12H,4-6H2
InChIKeyCBRFQQRKYKXZEU-UHFFFAOYSA-N
MW372.73 g/mol
LogP4.41
Rot. Bonds4

About 8-(5-chloropyrimidin-2-yl)oxy-1-(3,3,3-trifluoropropyl)-1,4-dihydroisochromen-3-one

8-(5-chloropyrimidin-2-yl)oxy-1-(3,3,3-trifluoropropyl)-1,4-dihydroisochromen-3-one (PubChem CID 135371474) has the molecular formula C16H12ClF3N2O3 and a molecular weight of 372.73 g/mol. Its IUPAC name is 8-(5-chloropyrimidin-2-yl)oxy-1-(3,3,3-trifluoropropyl)-1,4-dihydroisochromen-3-one.

Molecular Properties

Compound Name8-(5-chloropyrimidin-2-yl)oxy-1-(3,3,3-trifluoropropyl)-1,4-dihydroisochromen-3-one
PubChem CID135371474
Molecular FormulaC16H12ClF3N2O3
Molecular Weight372.73 g/mol
Exact Mass372.05
IUPAC Name8-(5-chloropyrimidin-2-yl)oxy-1-(3,3,3-trifluoropropyl)-1,4-dihydroisochromen-3-one
SMILESO=C1Cc2cccc(Oc3ncc(Cl)cn3)c2C(CCC(F)(F)F)O1
InChIInChI=1S/C16H12ClF3N2O3/c17-10-7-21-15(22-8-10)25-11-3-1-2-9-6-13(23)24-12(14(9)11)4-5-16(18,19)20/h1-3,7-8,12H,4-6H2
InChIKeyCBRFQQRKYKXZEU-UHFFFAOYSA-N
XLogP4.41
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.73
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-(5-chloropyrimidin-2-yl)oxy-1-(3,3,3-trifluoropropyl)-1,4-dihydroisochromen-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(5-chloropyrimidin-2-yl)oxy-1-(3,3,3-trifluoropropyl)-1,4-dihydroisochromen-3-one?
The IUPAC name of 8-(5-chloropyrimidin-2-yl)oxy-1-(3,3,3-trifluoropropyl)-1,4-dihydroisochromen-3-one (CID 135371474) is 8-(5-chloropyrimidin-2-yl)oxy-1-(3,3,3-trifluoropropyl)-1,4-dihydroisochromen-3-one.
What is the SMILES notation for 8-(5-chloropyrimidin-2-yl)oxy-1-(3,3,3-trifluoropropyl)-1,4-dihydroisochromen-3-one?
The canonical SMILES for 8-(5-chloropyrimidin-2-yl)oxy-1-(3,3,3-trifluoropropyl)-1,4-dihydroisochromen-3-one is O=C1Cc2cccc(Oc3ncc(Cl)cn3)c2C(CCC(F)(F)F)O1.
What is the InChIKey of 8-(5-chloropyrimidin-2-yl)oxy-1-(3,3,3-trifluoropropyl)-1,4-dihydroisochromen-3-one?
The InChIKey is CBRFQQRKYKXZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O3/c17-10-7-21-15(22-8-10)25-11-3-1-2-9-6-13(23)24-12(14(9)11)4-5-16(18,19)20/h1-3,7-8,12H,4-6H2.
What are the key properties of 8-(5-chloropyrimidin-2-yl)oxy-1-(3,3,3-trifluoropropyl)-1,4-dihydroisochromen-3-one?
8-(5-chloropyrimidin-2-yl)oxy-1-(3,3,3-trifluoropropyl)-1,4-dihydroisochromen-3-one has a molecular weight of 372.73 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-chloropyrimidin-2-yl)oxy-1-(3,3,3-trifluoropropyl)-1,4-dihydroisochromen-3-one is sourced from PubChem (CID 135371474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).