(1,3-dioxoisoindol-2-yl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C18H12F3NO5 — CID 164510808

IUPAC(1,3-dioxoisoindol-2-yl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOC(C(=O)ON1C(=O)c2ccccc2C1=O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H12F3NO5/c1-26-17(18(19,20)21,11-7-3-2-4-8-11)16(25)27-22-14(23)12-9-5-6-10-13(12)15(22)24/h2-10H,1H3
InChIKeyATZIBUSHUNYUAI-UHFFFAOYSA-N
MW379.29 g/mol
LogP2.85
Rot. Bonds4

About (1,3-dioxoisoindol-2-yl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

(1,3-dioxoisoindol-2-yl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 164510808) has the molecular formula C18H12F3NO5 and a molecular weight of 379.29 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID164510808
Molecular FormulaC18H12F3NO5
Molecular Weight379.29 g/mol
Exact Mass379.07
IUPAC Name(1,3-dioxoisoindol-2-yl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOC(C(=O)ON1C(=O)c2ccccc2C1=O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H12F3NO5/c1-26-17(18(19,20)21,11-7-3-2-4-8-11)16(25)27-22-14(23)12-9-5-6-10-13(12)15(22)24/h2-10H,1H3
InChIKeyATZIBUSHUNYUAI-UHFFFAOYSA-N
XLogP2.85
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 164510808) is (1,3-dioxoisoindol-2-yl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is COC(C(=O)ON1C(=O)c2ccccc2C1=O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is ATZIBUSHUNYUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO5/c1-26-17(18(19,20)21,11-7-3-2-4-8-11)16(25)27-22-14(23)12-9-5-6-10-13(12)15(22)24/h2-10H,1H3.
What are the key properties of (1,3-dioxoisoindol-2-yl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
(1,3-dioxoisoindol-2-yl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 379.29 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 164510808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).