3-methyl-3-phenylbutanal;4-phenyl-3-(2-phenylpropan-2-yl)-8-(trifluoromethyl)quinoline

C36H34F3NO — CID 158622343

IUPAC3-methyl-3-phenylbutanal;4-phenyl-3-(2-phenylpropan-2-yl)-8-(trifluoromethyl)quinoline
SMILESCC(C)(CC=O)c1ccccc1.CC(C)(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1ccccc1
InChIInChI=1S/C25H20F3N.C11H14O/c1-24(2,18-12-7-4-8-13-18)21-16-29-23-19(14-9-15-20(23)25(26,27)28)22(21)17-10-5-3-6-11-17;1-11(2,8-9-12)10-6-4-3-5-7-10/h3-16H,1-2H3;3-7,9H,8H2,1-2H3
InChIKeyHYDURBVKKCINGO-UHFFFAOYSA-N
MW553.67 g/mol
LogP9.80
Rot. Bonds6

About 3-methyl-3-phenylbutanal;4-phenyl-3-(2-phenylpropan-2-yl)-8-(trifluoromethyl)quinoline

3-methyl-3-phenylbutanal;4-phenyl-3-(2-phenylpropan-2-yl)-8-(trifluoromethyl)quinoline (PubChem CID 158622343) has the molecular formula C36H34F3NO and a molecular weight of 553.67 g/mol. Its IUPAC name is 3-methyl-3-phenylbutanal;4-phenyl-3-(2-phenylpropan-2-yl)-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name3-methyl-3-phenylbutanal;4-phenyl-3-(2-phenylpropan-2-yl)-8-(trifluoromethyl)quinoline
PubChem CID158622343
Molecular FormulaC36H34F3NO
Molecular Weight553.67 g/mol
Exact Mass553.26
IUPAC Name3-methyl-3-phenylbutanal;4-phenyl-3-(2-phenylpropan-2-yl)-8-(trifluoromethyl)quinoline
SMILESCC(C)(CC=O)c1ccccc1.CC(C)(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1ccccc1
InChIInChI=1S/C25H20F3N.C11H14O/c1-24(2,18-12-7-4-8-13-18)21-16-29-23-19(14-9-15-20(23)25(26,27)28)22(21)17-10-5-3-6-11-17;1-11(2,8-9-12)10-6-4-3-5-7-10/h3-16H,1-2H3;3-7,9H,8H2,1-2H3
InChIKeyHYDURBVKKCINGO-UHFFFAOYSA-N
XLogP9.80
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.67
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-phenylethylamino)phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde
CID 87585136
3-[(4-methoxyphenoxy)methyl]-4-phenyl-8-(trifluoromethyl)quinoline
CID 66914038
N-methyl-N,4-diphenyl-8-(trifluoromethyl)quinoline-3-carboxamide
CID 66914315
[4-[3-(ethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
CID 66914483
4-phenyl-3-(2-phenyl-1-thiophen-2-ylethyl)-8-(trifluoromethyl)quinoline
CID 90827932
N-[(3-ethylphenyl)methyl]-4-phenyl-8-(trifluoromethyl)quinoline-3-carboxamide
CID 90749427
N-methyl-N-(4-methylphenyl)-4-phenyl-8-(trifluoromethyl)quinoline-3-carboxamide
CID 66914477
2-[4-(3-hydroxyphenyl)-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde
CID 87202387
(3-methylthiophen-2-yl)-[4-phenyl-8-(trifluoromethyl)quinolin-3-yl]methanone
CID 66914336
4-(2-fluoro-5-methoxyphenyl)-3-phenyl-8-(trifluoromethyl)quinoline
CID 66913753
3-[3-(2-ethylphenyl)-8-(trifluoromethyl)quinolin-4-yl]phenol
CID 66913968
2-[4-[3-[(2-fluorophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde
CID 87202481

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-phenylbutanal;4-phenyl-3-(2-phenylpropan-2-yl)-8-(trifluoromethyl)quinoline?
The IUPAC name of 3-methyl-3-phenylbutanal;4-phenyl-3-(2-phenylpropan-2-yl)-8-(trifluoromethyl)quinoline (CID 158622343) is 3-methyl-3-phenylbutanal;4-phenyl-3-(2-phenylpropan-2-yl)-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 3-methyl-3-phenylbutanal;4-phenyl-3-(2-phenylpropan-2-yl)-8-(trifluoromethyl)quinoline?
The canonical SMILES for 3-methyl-3-phenylbutanal;4-phenyl-3-(2-phenylpropan-2-yl)-8-(trifluoromethyl)quinoline is CC(C)(CC=O)c1ccccc1.CC(C)(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1ccccc1.
What is the InChIKey of 3-methyl-3-phenylbutanal;4-phenyl-3-(2-phenylpropan-2-yl)-8-(trifluoromethyl)quinoline?
The InChIKey is HYDURBVKKCINGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N.C11H14O/c1-24(2,18-12-7-4-8-13-18)21-16-29-23-19(14-9-15-20(23)25(26,27)28)22(21)17-10-5-3-6-11-17;1-11(2,8-9-12)10-6-4-3-5-7-10/h3-16H,1-2H3;3-7,9H,8H2,1-2H3.
What are the key properties of 3-methyl-3-phenylbutanal;4-phenyl-3-(2-phenylpropan-2-yl)-8-(trifluoromethyl)quinoline?
3-methyl-3-phenylbutanal;4-phenyl-3-(2-phenylpropan-2-yl)-8-(trifluoromethyl)quinoline has a molecular weight of 553.67 g/mol, XLogP of 9.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-phenylbutanal;4-phenyl-3-(2-phenylpropan-2-yl)-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 158622343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).