2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde

C25H18F3NO3 — CID 22241501

IUPAC2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde
SMILESO=Cc1c(OCc2cccc(OCc3ccc4ccccc4n3)c2)cccc1C(F)(F)F
InChIInChI=1S/C25H18F3NO3/c26-25(27,28)22-8-4-10-24(21(22)14-30)32-15-17-5-3-7-20(13-17)31-16-19-12-11-18-6-1-2-9-23(18)29-19/h1-14H,15-16H2
InChIKeyQIXDQHOPKLNEPW-UHFFFAOYSA-N
MW437.42 g/mol
LogP6.22
Rot. Bonds7

About 2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde

2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde (PubChem CID 22241501) has the molecular formula C25H18F3NO3 and a molecular weight of 437.42 g/mol. Its IUPAC name is 2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde
PubChem CID22241501
Molecular FormulaC25H18F3NO3
Molecular Weight437.42 g/mol
Exact Mass437.12
IUPAC Name2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde
SMILESO=Cc1c(OCc2cccc(OCc3ccc4ccccc4n3)c2)cccc1C(F)(F)F
InChIInChI=1S/C25H18F3NO3/c26-25(27,28)22-8-4-10-24(21(22)14-30)32-15-17-5-3-7-20(13-17)31-16-19-12-11-18-6-1-2-9-23(18)29-19/h1-14H,15-16H2
InChIKeyQIXDQHOPKLNEPW-UHFFFAOYSA-N
XLogP6.22
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.42
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde?
The IUPAC name of 2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde (CID 22241501) is 2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde is O=Cc1c(OCc2cccc(OCc3ccc4ccccc4n3)c2)cccc1C(F)(F)F.
What is the InChIKey of 2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde?
The InChIKey is QIXDQHOPKLNEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3NO3/c26-25(27,28)22-8-4-10-24(21(22)14-30)32-15-17-5-3-7-20(13-17)31-16-19-12-11-18-6-1-2-9-23(18)29-19/h1-14H,15-16H2.
What are the key properties of 2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde?
2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde has a molecular weight of 437.42 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-6-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 22241501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).