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

C21H15ClF3N3O2 — CID 169159744

IUPAC2-[4-[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCc1nc(Cl)c2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C21H15ClF3N3O2/c22-18-15-11-12(21(23,24)25)8-9-16(15)26-17(27-18)7-3-4-10-28-19(29)13-5-1-2-6-14(13)20(28)30/h1-2,5-6,8-9,11H,3-4,7,10H2
InChIKeyJDIRCMIMXQMXCL-UHFFFAOYSA-N
MW433.82 g/mol
LogP4.92
Rot. Bonds5

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

2-[4-[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]butyl]isoindole-1,3-dione (PubChem CID 169159744) has the molecular formula C21H15ClF3N3O2 and a molecular weight of 433.82 g/mol. Its IUPAC name is 2-[4-[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]butyl]isoindole-1,3-dione
PubChem CID169159744
Molecular FormulaC21H15ClF3N3O2
Molecular Weight433.82 g/mol
Exact Mass433.08
IUPAC Name2-[4-[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCc1nc(Cl)c2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C21H15ClF3N3O2/c22-18-15-11-12(21(23,24)25)8-9-16(15)26-17(27-18)7-3-4-10-28-19(29)13-5-1-2-6-14(13)20(28)30/h1-2,5-6,8-9,11H,3-4,7,10H2
InChIKeyJDIRCMIMXQMXCL-UHFFFAOYSA-N
XLogP4.92
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.82
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]butyl]isoindole-1,3-dione (CID 169159744) is 2-[4-[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCc1nc(Cl)c2cc(C(F)(F)F)ccc2n1.
What is the InChIKey of 2-[4-[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]butyl]isoindole-1,3-dione?
The InChIKey is JDIRCMIMXQMXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N3O2/c22-18-15-11-12(21(23,24)25)8-9-16(15)26-17(27-18)7-3-4-10-28-19(29)13-5-1-2-6-14(13)20(28)30/h1-2,5-6,8-9,11H,3-4,7,10H2.
What are the key properties of 2-[4-[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]butyl]isoindole-1,3-dione?
2-[4-[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]butyl]isoindole-1,3-dione has a molecular weight of 433.82 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-chloro-6-(trifluoromethyl)quinazolin-2-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 169159744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).