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

C19H11ClF3N3O2 — CID 169159758

IUPAC2-[2-[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1nc(Cl)c2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C19H11ClF3N3O2/c20-16-13-9-10(19(21,22)23)5-6-14(13)24-15(25-16)7-8-26-17(27)11-3-1-2-4-12(11)18(26)28/h1-6,9H,7-8H2
InChIKeyDICQITJXPGKGCD-UHFFFAOYSA-N
MW405.76 g/mol
LogP4.14
Rot. Bonds3

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

2-[2-[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]ethyl]isoindole-1,3-dione (PubChem CID 169159758) has the molecular formula C19H11ClF3N3O2 and a molecular weight of 405.76 g/mol. Its IUPAC name is 2-[2-[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]ethyl]isoindole-1,3-dione
PubChem CID169159758
Molecular FormulaC19H11ClF3N3O2
Molecular Weight405.76 g/mol
Exact Mass405.05
IUPAC Name2-[2-[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1nc(Cl)c2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C19H11ClF3N3O2/c20-16-13-9-10(19(21,22)23)5-6-14(13)24-15(25-16)7-8-26-17(27)11-3-1-2-4-12(11)18(26)28/h1-6,9H,7-8H2
InChIKeyDICQITJXPGKGCD-UHFFFAOYSA-N
XLogP4.14
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.76
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]ethyl]isoindole-1,3-dione (CID 169159758) is 2-[2-[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCc1nc(Cl)c2cc(C(F)(F)F)ccc2n1.
What is the InChIKey of 2-[2-[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]ethyl]isoindole-1,3-dione?
The InChIKey is DICQITJXPGKGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N3O2/c20-16-13-9-10(19(21,22)23)5-6-14(13)24-15(25-16)7-8-26-17(27)11-3-1-2-4-12(11)18(26)28/h1-6,9H,7-8H2.
What are the key properties of 2-[2-[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]ethyl]isoindole-1,3-dione?
2-[2-[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]ethyl]isoindole-1,3-dione has a molecular weight of 405.76 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 169159758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).