[1-(2-benzylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate

C26H17F3N2O3S — CID 11214079

IUPAC[1-(2-benzylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ccccc2c1-c1nc(Cc2ccccc2)nc2ccccc12)C(F)(F)F
InChIInChI=1S/C26H17F3N2O3S/c27-26(28,29)35(32,33)34-22-15-14-18-10-4-5-11-19(18)24(22)25-20-12-6-7-13-21(20)30-23(31-25)16-17-8-2-1-3-9-17/h1-15H,16H2
InChIKeyPTHWNUOXFQKVGI-UHFFFAOYSA-N
MW494.49 g/mol
LogP6.27
Rot. Bonds5

About [1-(2-benzylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate

[1-(2-benzylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 11214079) has the molecular formula C26H17F3N2O3S and a molecular weight of 494.49 g/mol. Its IUPAC name is [1-(2-benzylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(2-benzylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID11214079
Molecular FormulaC26H17F3N2O3S
Molecular Weight494.49 g/mol
Exact Mass494.09
IUPAC Name[1-(2-benzylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ccccc2c1-c1nc(Cc2ccccc2)nc2ccccc12)C(F)(F)F
InChIInChI=1S/C26H17F3N2O3S/c27-26(28,29)35(32,33)34-22-15-14-18-10-4-5-11-19(18)24(22)25-20-12-6-7-13-21(20)30-23(31-25)16-17-8-2-1-3-9-17/h1-15H,16H2
InChIKeyPTHWNUOXFQKVGI-UHFFFAOYSA-N
XLogP6.27
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.49
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-benzylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1-(2-benzylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate (CID 11214079) is [1-(2-benzylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(2-benzylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-(2-benzylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2ccccc2c1-c1nc(Cc2ccccc2)nc2ccccc12)C(F)(F)F.
What is the InChIKey of [1-(2-benzylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is PTHWNUOXFQKVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N2O3S/c27-26(28,29)35(32,33)34-22-15-14-18-10-4-5-11-19(18)24(22)25-20-12-6-7-13-21(20)30-23(31-25)16-17-8-2-1-3-9-17/h1-15H,16H2.
What are the key properties of [1-(2-benzylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate?
[1-(2-benzylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 494.49 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-benzylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 11214079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).