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

C20H13ClF3N3O2 — CID 169159765

IUPAC2-[3-[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCc1nc(Cl)c2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C20H13ClF3N3O2/c21-17-14-10-11(20(22,23)24)7-8-15(14)25-16(26-17)6-3-9-27-18(28)12-4-1-2-5-13(12)19(27)29/h1-2,4-5,7-8,10H,3,6,9H2
InChIKeySULAOWJIFVIOND-UHFFFAOYSA-N
MW419.79 g/mol
LogP4.53
Rot. Bonds4

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

2-[3-[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]propyl]isoindole-1,3-dione (PubChem CID 169159765) has the molecular formula C20H13ClF3N3O2 and a molecular weight of 419.79 g/mol. Its IUPAC name is 2-[3-[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]propyl]isoindole-1,3-dione
PubChem CID169159765
Molecular FormulaC20H13ClF3N3O2
Molecular Weight419.79 g/mol
Exact Mass419.06
IUPAC Name2-[3-[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCc1nc(Cl)c2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C20H13ClF3N3O2/c21-17-14-10-11(20(22,23)24)7-8-15(14)25-16(26-17)6-3-9-27-18(28)12-4-1-2-5-13(12)19(27)29/h1-2,4-5,7-8,10H,3,6,9H2
InChIKeySULAOWJIFVIOND-UHFFFAOYSA-N
XLogP4.53
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.79
LogP ≤ 54.53
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-[3-[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]propyl]isoindole-1,3-dione (CID 169159765) is 2-[3-[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCc1nc(Cl)c2cc(C(F)(F)F)ccc2n1.
What is the InChIKey of 2-[3-[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]propyl]isoindole-1,3-dione?
The InChIKey is SULAOWJIFVIOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N3O2/c21-17-14-10-11(20(22,23)24)7-8-15(14)25-16(26-17)6-3-9-27-18(28)12-4-1-2-5-13(12)19(27)29/h1-2,4-5,7-8,10H,3,6,9H2.
What are the key properties of 2-[3-[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]propyl]isoindole-1,3-dione?
2-[3-[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]propyl]isoindole-1,3-dione has a molecular weight of 419.79 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 169159765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).