4-(2-hydroxyethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,7-epoxyisoindole-1,3-diol

C19H15F3N2O4 — CID 90813571

IUPAC4-(2-hydroxyethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,7-epoxyisoindole-1,3-diol
SMILES[C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(CCO)C=CC3(C)O2)cc1C(F)(F)F
InChIInChI=1S/C19H15F3N2O4/c1-17-5-6-18(28-17,7-8-25)14-13(17)15(26)24(16(14)27)10-3-4-12(23-2)11(9-10)19(20,21)22/h3-6,9,25-27H,7-8H2,1H3
InChIKeyUCBDJYHBGLMFSA-UHFFFAOYSA-N
MW392.33 g/mol
LogP3.85
Rot. Bonds3

About 4-(2-hydroxyethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,7-epoxyisoindole-1,3-diol

4-(2-hydroxyethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,7-epoxyisoindole-1,3-diol (PubChem CID 90813571) has the molecular formula C19H15F3N2O4 and a molecular weight of 392.33 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,7-epoxyisoindole-1,3-diol.

Molecular Properties

Compound Name4-(2-hydroxyethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,7-epoxyisoindole-1,3-diol
PubChem CID90813571
Molecular FormulaC19H15F3N2O4
Molecular Weight392.33 g/mol
Exact Mass392.10
IUPAC Name4-(2-hydroxyethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,7-epoxyisoindole-1,3-diol
SMILES[C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(CCO)C=CC3(C)O2)cc1C(F)(F)F
InChIInChI=1S/C19H15F3N2O4/c1-17-5-6-18(28-17,7-8-25)14-13(17)15(26)24(16(14)27)10-3-4-12(23-2)11(9-10)19(20,21)22/h3-6,9,25-27H,7-8H2,1H3
InChIKeyUCBDJYHBGLMFSA-UHFFFAOYSA-N
XLogP3.85
TPSA79.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,7-epoxyisoindole-1,3-diol?
The IUPAC name of 4-(2-hydroxyethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,7-epoxyisoindole-1,3-diol (CID 90813571) is 4-(2-hydroxyethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,7-epoxyisoindole-1,3-diol.
What is the SMILES notation for 4-(2-hydroxyethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,7-epoxyisoindole-1,3-diol?
The canonical SMILES for 4-(2-hydroxyethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,7-epoxyisoindole-1,3-diol is [C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(CCO)C=CC3(C)O2)cc1C(F)(F)F.
What is the InChIKey of 4-(2-hydroxyethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,7-epoxyisoindole-1,3-diol?
The InChIKey is UCBDJYHBGLMFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O4/c1-17-5-6-18(28-17,7-8-25)14-13(17)15(26)24(16(14)27)10-3-4-12(23-2)11(9-10)19(20,21)22/h3-6,9,25-27H,7-8H2,1H3.
What are the key properties of 4-(2-hydroxyethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,7-epoxyisoindole-1,3-diol?
4-(2-hydroxyethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,7-epoxyisoindole-1,3-diol has a molecular weight of 392.33 g/mol, XLogP of 3.85, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-4,7-epoxyisoindole-1,3-diol is sourced from PubChem (CID 90813571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).