N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

C17H11ClF3NO3 — CID 2945961

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1OC(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)Cc2ccccc21
InChIInChI=1S/C17H11ClF3NO3/c18-12-6-5-10(17(19,20)21)8-13(12)22-15(23)14-7-9-3-1-2-4-11(9)16(24)25-14/h1-6,8,14H,7H2,(H,22,23)
InChIKeyUXFSZAFNZSWRHU-UHFFFAOYSA-N
MW369.73 g/mol
LogP4.08
Rot. Bonds2

About N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 2945961) has the molecular formula C17H11ClF3NO3 and a molecular weight of 369.73 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID2945961
Molecular FormulaC17H11ClF3NO3
Molecular Weight369.73 g/mol
Exact Mass369.04
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1OC(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)Cc2ccccc21
InChIInChI=1S/C17H11ClF3NO3/c18-12-6-5-10(17(19,20)21)8-13(12)22-15(23)14-7-9-3-1-2-4-11(9)16(24)25-14/h1-6,8,14H,7H2,(H,22,23)
InChIKeyUXFSZAFNZSWRHU-UHFFFAOYSA-N
XLogP4.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.73
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 2945961) is N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is O=C1OC(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)Cc2ccccc21.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is UXFSZAFNZSWRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3NO3/c18-12-6-5-10(17(19,20)21)8-13(12)22-15(23)14-7-9-3-1-2-4-11(9)16(24)25-14/h1-6,8,14H,7H2,(H,22,23).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 369.73 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 2945961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).