[1,3-dihydroxy-2-[3-(trifluoromethyl)phenyl]-7H-4,7-epoxyisoindol-4-yl]methyl acetate

C18H14F3NO5 — CID 90851565

IUPAC[1,3-dihydroxy-2-[3-(trifluoromethyl)phenyl]-7H-4,7-epoxyisoindol-4-yl]methyl acetate
SMILESCC(=O)OCC12C=CC(O1)c1c2c(O)n(-c2cccc(C(F)(F)F)c2)c1O
InChIInChI=1S/C18H14F3NO5/c1-9(23)26-8-17-6-5-12(27-17)13-14(17)16(25)22(15(13)24)11-4-2-3-10(7-11)18(19,20)21/h2-7,12,24-25H,8H2,1H3
InChIKeyNMUVDOKREIUUTR-UHFFFAOYSA-N
MW381.31 g/mol
LogP3.31
Rot. Bonds3

About [1,3-dihydroxy-2-[3-(trifluoromethyl)phenyl]-7H-4,7-epoxyisoindol-4-yl]methyl acetate

[1,3-dihydroxy-2-[3-(trifluoromethyl)phenyl]-7H-4,7-epoxyisoindol-4-yl]methyl acetate (PubChem CID 90851565) has the molecular formula C18H14F3NO5 and a molecular weight of 381.31 g/mol. Its IUPAC name is [1,3-dihydroxy-2-[3-(trifluoromethyl)phenyl]-7H-4,7-epoxyisoindol-4-yl]methyl acetate.

Molecular Properties

Compound Name[1,3-dihydroxy-2-[3-(trifluoromethyl)phenyl]-7H-4,7-epoxyisoindol-4-yl]methyl acetate
PubChem CID90851565
Molecular FormulaC18H14F3NO5
Molecular Weight381.31 g/mol
Exact Mass381.08
IUPAC Name[1,3-dihydroxy-2-[3-(trifluoromethyl)phenyl]-7H-4,7-epoxyisoindol-4-yl]methyl acetate
SMILESCC(=O)OCC12C=CC(O1)c1c2c(O)n(-c2cccc(C(F)(F)F)c2)c1O
InChIInChI=1S/C18H14F3NO5/c1-9(23)26-8-17-6-5-12(27-17)13-14(17)16(25)22(15(13)24)11-4-2-3-10(7-11)18(19,20)21/h2-7,12,24-25H,8H2,1H3
InChIKeyNMUVDOKREIUUTR-UHFFFAOYSA-N
XLogP3.31
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [1,3-dihydroxy-2-[3-(trifluoromethyl)phenyl]-7H-4,7-epoxyisoindol-4-yl]methyl acetate?
The IUPAC name of [1,3-dihydroxy-2-[3-(trifluoromethyl)phenyl]-7H-4,7-epoxyisoindol-4-yl]methyl acetate (CID 90851565) is [1,3-dihydroxy-2-[3-(trifluoromethyl)phenyl]-7H-4,7-epoxyisoindol-4-yl]methyl acetate.
What is the SMILES notation for [1,3-dihydroxy-2-[3-(trifluoromethyl)phenyl]-7H-4,7-epoxyisoindol-4-yl]methyl acetate?
The canonical SMILES for [1,3-dihydroxy-2-[3-(trifluoromethyl)phenyl]-7H-4,7-epoxyisoindol-4-yl]methyl acetate is CC(=O)OCC12C=CC(O1)c1c2c(O)n(-c2cccc(C(F)(F)F)c2)c1O.
What is the InChIKey of [1,3-dihydroxy-2-[3-(trifluoromethyl)phenyl]-7H-4,7-epoxyisoindol-4-yl]methyl acetate?
The InChIKey is NMUVDOKREIUUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO5/c1-9(23)26-8-17-6-5-12(27-17)13-14(17)16(25)22(15(13)24)11-4-2-3-10(7-11)18(19,20)21/h2-7,12,24-25H,8H2,1H3.
What are the key properties of [1,3-dihydroxy-2-[3-(trifluoromethyl)phenyl]-7H-4,7-epoxyisoindol-4-yl]methyl acetate?
[1,3-dihydroxy-2-[3-(trifluoromethyl)phenyl]-7H-4,7-epoxyisoindol-4-yl]methyl acetate has a molecular weight of 381.31 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dihydroxy-2-[3-(trifluoromethyl)phenyl]-7H-4,7-epoxyisoindol-4-yl]methyl acetate is sourced from PubChem (CID 90851565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).