4-methoxy-3-[2-(trifluoromethyl)quinazolin-4-yl]oxybenzaldehyde

C17H11F3N2O3 — CID 9451224

IUPAC4-methoxy-3-[2-(trifluoromethyl)quinazolin-4-yl]oxybenzaldehyde
SMILESCOc1ccc(C=O)cc1Oc1nc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C17H11F3N2O3/c1-24-13-7-6-10(9-23)8-14(13)25-15-11-4-2-3-5-12(11)21-16(22-15)17(18,19)20/h2-9H,1H3
InChIKeyKGPAOFQOFDSCAG-UHFFFAOYSA-N
MW348.28 g/mol
LogP4.26
Rot. Bonds4

About 4-methoxy-3-[2-(trifluoromethyl)quinazolin-4-yl]oxybenzaldehyde

4-methoxy-3-[2-(trifluoromethyl)quinazolin-4-yl]oxybenzaldehyde (PubChem CID 9451224) has the molecular formula C17H11F3N2O3 and a molecular weight of 348.28 g/mol. Its IUPAC name is 4-methoxy-3-[2-(trifluoromethyl)quinazolin-4-yl]oxybenzaldehyde.

Molecular Properties

Compound Name4-methoxy-3-[2-(trifluoromethyl)quinazolin-4-yl]oxybenzaldehyde
PubChem CID9451224
Molecular FormulaC17H11F3N2O3
Molecular Weight348.28 g/mol
Exact Mass348.07
IUPAC Name4-methoxy-3-[2-(trifluoromethyl)quinazolin-4-yl]oxybenzaldehyde
SMILESCOc1ccc(C=O)cc1Oc1nc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C17H11F3N2O3/c1-24-13-7-6-10(9-23)8-14(13)25-15-11-4-2-3-5-12(11)21-16(22-15)17(18,19)20/h2-9H,1H3
InChIKeyKGPAOFQOFDSCAG-UHFFFAOYSA-N
XLogP4.26
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[2-(trifluoromethyl)quinazolin-4-yl]oxybenzaldehyde?
The IUPAC name of 4-methoxy-3-[2-(trifluoromethyl)quinazolin-4-yl]oxybenzaldehyde (CID 9451224) is 4-methoxy-3-[2-(trifluoromethyl)quinazolin-4-yl]oxybenzaldehyde.
What is the SMILES notation for 4-methoxy-3-[2-(trifluoromethyl)quinazolin-4-yl]oxybenzaldehyde?
The canonical SMILES for 4-methoxy-3-[2-(trifluoromethyl)quinazolin-4-yl]oxybenzaldehyde is COc1ccc(C=O)cc1Oc1nc(C(F)(F)F)nc2ccccc12.
What is the InChIKey of 4-methoxy-3-[2-(trifluoromethyl)quinazolin-4-yl]oxybenzaldehyde?
The InChIKey is KGPAOFQOFDSCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O3/c1-24-13-7-6-10(9-23)8-14(13)25-15-11-4-2-3-5-12(11)21-16(22-15)17(18,19)20/h2-9H,1H3.
What are the key properties of 4-methoxy-3-[2-(trifluoromethyl)quinazolin-4-yl]oxybenzaldehyde?
4-methoxy-3-[2-(trifluoromethyl)quinazolin-4-yl]oxybenzaldehyde has a molecular weight of 348.28 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[2-(trifluoromethyl)quinazolin-4-yl]oxybenzaldehyde is sourced from PubChem (CID 9451224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).