4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde

C27H17F3N2O2 — CID 174504655

IUPAC4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde
SMILESO=Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C27H17F3N2O2/c28-27(29,30)23-9-4-8-22-25(19(15-33)14-31-26(22)23)18-6-3-7-21(13-18)34-16-20-12-11-17-5-1-2-10-24(17)32-20/h1-15H,16H2
InChIKeyFOUACPWHOJPNJS-UHFFFAOYSA-N
MW458.44 g/mol
LogP6.86
Rot. Bonds5

About 4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde

4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde (PubChem CID 174504655) has the molecular formula C27H17F3N2O2 and a molecular weight of 458.44 g/mol. Its IUPAC name is 4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde.

Molecular Properties

Compound Name4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde
PubChem CID174504655
Molecular FormulaC27H17F3N2O2
Molecular Weight458.44 g/mol
Exact Mass458.12
IUPAC Name4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde
SMILESO=Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C27H17F3N2O2/c28-27(29,30)23-9-4-8-22-25(19(15-33)14-31-26(22)23)18-6-3-7-21(13-18)34-16-20-12-11-17-5-1-2-10-24(17)32-20/h1-15H,16H2
InChIKeyFOUACPWHOJPNJS-UHFFFAOYSA-N
XLogP6.86
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.44
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-[(2-fluorophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde
CID 87202481
4-[3-(2-phenylethylamino)phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde
CID 87585136
4-[3-[(2,6-dimethylphenyl)methoxy]phenyl]-3-(2-methylphenyl)-8-(trifluoromethyl)quinoline
CID 66914378
2-[4-(3-hydroxyphenyl)-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde
CID 87202387
4-[3-[[4-(chloromethyl)phenyl]methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline
CID 141119965
4-[3-[(piperidin-4-ylmethylamino)methyl]phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde
CID 174518846
[4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
CID 66914228
4-[3-[(2-methoxyphenyl)methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline
CID 66914261
4-[3-[(2,3-dimethylphenyl)methoxy]phenyl]-3-phenyl-8-(trifluoromethyl)quinoline
CID 66914057
2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]-2,5-dimethylphenyl]acetic acid
CID 25225786
[2-methyl-4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate
CID 66914712
(E)-2-methyl-3-[4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]prop-2-enoic acid
CID 68812320

Frequently Asked Questions

What is the IUPAC name of 4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde?
The IUPAC name of 4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde (CID 174504655) is 4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde.
What is the SMILES notation for 4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde?
The canonical SMILES for 4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde is O=Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of 4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde?
The InChIKey is FOUACPWHOJPNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F3N2O2/c28-27(29,30)23-9-4-8-22-25(19(15-33)14-31-26(22)23)18-6-3-7-21(13-18)34-16-20-12-11-17-5-1-2-10-24(17)32-20/h1-15H,16H2.
What are the key properties of 4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde?
4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde has a molecular weight of 458.44 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde is sourced from PubChem (CID 174504655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).