2-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-4H-4,7-epoxyisoindole-1,3-diol

C16H11ClF3NO3 — CID 90840904

IUPAC2-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-4H-4,7-epoxyisoindole-1,3-diol
SMILESCC12C=CC(O1)c1c2c(O)n(-c2cc(C(F)(F)F)ccc2Cl)c1O
InChIInChI=1S/C16H11ClF3NO3/c1-15-5-4-10(24-15)11-12(15)14(23)21(13(11)22)9-6-7(16(18,19)20)2-3-8(9)17/h2-6,10,22-23H,1H3
InChIKeyDDYMFZQJNOGDRJ-UHFFFAOYSA-N
MW357.72 g/mol
LogP4.42
Rot. Bonds1

About 2-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-4H-4,7-epoxyisoindole-1,3-diol

2-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-4H-4,7-epoxyisoindole-1,3-diol (PubChem CID 90840904) has the molecular formula C16H11ClF3NO3 and a molecular weight of 357.72 g/mol. Its IUPAC name is 2-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-4H-4,7-epoxyisoindole-1,3-diol.

Molecular Properties

Compound Name2-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-4H-4,7-epoxyisoindole-1,3-diol
PubChem CID90840904
Molecular FormulaC16H11ClF3NO3
Molecular Weight357.72 g/mol
Exact Mass357.04
IUPAC Name2-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-4H-4,7-epoxyisoindole-1,3-diol
SMILESCC12C=CC(O1)c1c2c(O)n(-c2cc(C(F)(F)F)ccc2Cl)c1O
InChIInChI=1S/C16H11ClF3NO3/c1-15-5-4-10(24-15)11-12(15)14(23)21(13(11)22)9-6-7(16(18,19)20)2-3-8(9)17/h2-6,10,22-23H,1H3
InChIKeyDDYMFZQJNOGDRJ-UHFFFAOYSA-N
XLogP4.42
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.72
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-4H-4,7-epoxyisoindole-1,3-diol?
The IUPAC name of 2-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-4H-4,7-epoxyisoindole-1,3-diol (CID 90840904) is 2-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-4H-4,7-epoxyisoindole-1,3-diol.
What is the SMILES notation for 2-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-4H-4,7-epoxyisoindole-1,3-diol?
The canonical SMILES for 2-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-4H-4,7-epoxyisoindole-1,3-diol is CC12C=CC(O1)c1c2c(O)n(-c2cc(C(F)(F)F)ccc2Cl)c1O.
What is the InChIKey of 2-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-4H-4,7-epoxyisoindole-1,3-diol?
The InChIKey is DDYMFZQJNOGDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3NO3/c1-15-5-4-10(24-15)11-12(15)14(23)21(13(11)22)9-6-7(16(18,19)20)2-3-8(9)17/h2-6,10,22-23H,1H3.
What are the key properties of 2-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-4H-4,7-epoxyisoindole-1,3-diol?
2-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-4H-4,7-epoxyisoindole-1,3-diol has a molecular weight of 357.72 g/mol, XLogP of 4.42, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-4H-4,7-epoxyisoindole-1,3-diol is sourced from PubChem (CID 90840904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).