2-[2-[[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]methoxy]ethyl]isoindole-1,3-dione

C20H13ClF3N3O3 — CID 169159741

IUPAC2-[2-[[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]methoxy]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCOCc1nc(Cl)c2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C20H13ClF3N3O3/c21-17-14-9-11(20(22,23)24)5-6-15(14)25-16(26-17)10-30-8-7-27-18(28)12-3-1-2-4-13(12)19(27)29/h1-6,9H,7-8,10H2
InChIKeyYTSSQZMMGHTCHM-UHFFFAOYSA-N
MW435.79 g/mol
LogP4.11
Rot. Bonds5

About 2-[2-[[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]methoxy]ethyl]isoindole-1,3-dione

2-[2-[[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]methoxy]ethyl]isoindole-1,3-dione (PubChem CID 169159741) has the molecular formula C20H13ClF3N3O3 and a molecular weight of 435.79 g/mol. Its IUPAC name is 2-[2-[[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]methoxy]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]methoxy]ethyl]isoindole-1,3-dione
PubChem CID169159741
Molecular FormulaC20H13ClF3N3O3
Molecular Weight435.79 g/mol
Exact Mass435.06
IUPAC Name2-[2-[[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]methoxy]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCOCc1nc(Cl)c2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C20H13ClF3N3O3/c21-17-14-9-11(20(22,23)24)5-6-15(14)25-16(26-17)10-30-8-7-27-18(28)12-3-1-2-4-13(12)19(27)29/h1-6,9H,7-8,10H2
InChIKeyYTSSQZMMGHTCHM-UHFFFAOYSA-N
XLogP4.11
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.79
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]methoxy]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]methoxy]ethyl]isoindole-1,3-dione (CID 169159741) is 2-[2-[[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]methoxy]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]methoxy]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]methoxy]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCOCc1nc(Cl)c2cc(C(F)(F)F)ccc2n1.
What is the InChIKey of 2-[2-[[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]methoxy]ethyl]isoindole-1,3-dione?
The InChIKey is YTSSQZMMGHTCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N3O3/c21-17-14-9-11(20(22,23)24)5-6-15(14)25-16(26-17)10-30-8-7-27-18(28)12-3-1-2-4-13(12)19(27)29/h1-6,9H,7-8,10H2.
What are the key properties of 2-[2-[[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]methoxy]ethyl]isoindole-1,3-dione?
2-[2-[[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]methoxy]ethyl]isoindole-1,3-dione has a molecular weight of 435.79 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]methoxy]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 169159741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).