4-[2-(4-tert-butylphenyl)ethynyl]-2-(trichloromethyl)quinazoline

C21H17Cl3N2 — CID 102450097

IUPAC4-[2-(4-tert-butylphenyl)ethynyl]-2-(trichloromethyl)quinazoline
SMILESCC(C)(C)c1ccc(C#Cc2nc(C(Cl)(Cl)Cl)nc3ccccc23)cc1
InChIInChI=1S/C21H17Cl3N2/c1-20(2,3)15-11-8-14(9-12-15)10-13-18-16-6-4-5-7-17(16)25-19(26-18)21(22,23)24/h4-9,11-12H,1-3H3
InChIKeyCJLBLMMHCGLUSQ-UHFFFAOYSA-N
MW403.74 g/mol
LogP6.15
Rot. Bonds

About 4-[2-(4-tert-butylphenyl)ethynyl]-2-(trichloromethyl)quinazoline

4-[2-(4-tert-butylphenyl)ethynyl]-2-(trichloromethyl)quinazoline (PubChem CID 102450097) has the molecular formula C21H17Cl3N2 and a molecular weight of 403.74 g/mol. Its IUPAC name is 4-[2-(4-tert-butylphenyl)ethynyl]-2-(trichloromethyl)quinazoline.

Molecular Properties

Compound Name4-[2-(4-tert-butylphenyl)ethynyl]-2-(trichloromethyl)quinazoline
PubChem CID102450097
Molecular FormulaC21H17Cl3N2
Molecular Weight403.74 g/mol
Exact Mass402.05
IUPAC Name4-[2-(4-tert-butylphenyl)ethynyl]-2-(trichloromethyl)quinazoline
SMILESCC(C)(C)c1ccc(C#Cc2nc(C(Cl)(Cl)Cl)nc3ccccc23)cc1
InChIInChI=1S/C21H17Cl3N2/c1-20(2,3)15-11-8-14(9-12-15)10-13-18-16-6-4-5-7-17(16)25-19(26-18)21(22,23)24/h4-9,11-12H,1-3H3
InChIKeyCJLBLMMHCGLUSQ-UHFFFAOYSA-N
XLogP6.15
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.74
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-bromophenyl)ethynyl]-2-(trichloromethyl)quinazoline
CID 102450096
2-[(2-methylpropan-2-yl)oxy]-3-(2-phenylethynyl)quinoxaline
CID 58801171
2-[2-(4-tert-butylphenyl)ethynyl]benzonitrile
CID 156693057
2-(4-tert-butylphenyl)-3H-quinazolin-4-one
CID 135443955
9-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]carbazole
CID 141209126
2-tert-butyl-9-chloroacridine
CID 620349
4-(2-fluorophenoxy)-2-(trichloromethyl)quinazoline
CID 54769137
1,8-bis[2-(4-tert-butylphenyl)ethynyl]-3,6-dinaphthalen-1-ylpyrene
CID 155614887
3-bromo-5-[2-(4-tert-butylphenyl)ethynyl]-2,6-dichloropyridine
CID 132500605
1,8-di(anthracen-9-yl)-3,6-bis[2-(4-tert-butylphenyl)ethynyl]pyrene;1,8-di(anthracen-9-yl)-3,6-bis(2-phenylethynyl)pyrene
CID 159260924
2-(4-tert-butylphenyl)quinazolin-4-amine
CID 23762885
5-[2-[4-(1,1-difluoroethyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene
CID 174877647

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-tert-butylphenyl)ethynyl]-2-(trichloromethyl)quinazoline?
The IUPAC name of 4-[2-(4-tert-butylphenyl)ethynyl]-2-(trichloromethyl)quinazoline (CID 102450097) is 4-[2-(4-tert-butylphenyl)ethynyl]-2-(trichloromethyl)quinazoline.
What is the SMILES notation for 4-[2-(4-tert-butylphenyl)ethynyl]-2-(trichloromethyl)quinazoline?
The canonical SMILES for 4-[2-(4-tert-butylphenyl)ethynyl]-2-(trichloromethyl)quinazoline is CC(C)(C)c1ccc(C#Cc2nc(C(Cl)(Cl)Cl)nc3ccccc23)cc1.
What is the InChIKey of 4-[2-(4-tert-butylphenyl)ethynyl]-2-(trichloromethyl)quinazoline?
The InChIKey is CJLBLMMHCGLUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3N2/c1-20(2,3)15-11-8-14(9-12-15)10-13-18-16-6-4-5-7-17(16)25-19(26-18)21(22,23)24/h4-9,11-12H,1-3H3.
What are the key properties of 4-[2-(4-tert-butylphenyl)ethynyl]-2-(trichloromethyl)quinazoline?
4-[2-(4-tert-butylphenyl)ethynyl]-2-(trichloromethyl)quinazoline has a molecular weight of 403.74 g/mol, XLogP of 6.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-tert-butylphenyl)ethynyl]-2-(trichloromethyl)quinazoline is sourced from PubChem (CID 102450097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).