1-[3-ethyl-1,7-dimethyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinolin-8-yl]ethanone

C22H22F3NO2 — CID 168904975

IUPAC1-[3-ethyl-1,7-dimethyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinolin-8-yl]ethanone
SMILESCCC1=CN(C)c2c(c(-c3ccc(OC(F)(F)F)cc3)cc(C)c2C(C)=O)C1
InChIInChI=1S/C22H22F3NO2/c1-5-15-11-19-18(16-6-8-17(9-7-16)28-22(23,24)25)10-13(2)20(14(3)27)21(19)26(4)12-15/h6-10,12H,5,11H2,1-4H3
InChIKeyBHWCKFOQZHXIAP-UHFFFAOYSA-N
MW389.42 g/mol
LogP6.05
Rot. Bonds4

About 1-[3-ethyl-1,7-dimethyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinolin-8-yl]ethanone

1-[3-ethyl-1,7-dimethyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinolin-8-yl]ethanone (PubChem CID 168904975) has the molecular formula C22H22F3NO2 and a molecular weight of 389.42 g/mol. Its IUPAC name is 1-[3-ethyl-1,7-dimethyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinolin-8-yl]ethanone.

Molecular Properties

Compound Name1-[3-ethyl-1,7-dimethyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinolin-8-yl]ethanone
PubChem CID168904975
Molecular FormulaC22H22F3NO2
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Name1-[3-ethyl-1,7-dimethyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinolin-8-yl]ethanone
SMILESCCC1=CN(C)c2c(c(-c3ccc(OC(F)(F)F)cc3)cc(C)c2C(C)=O)C1
InChIInChI=1S/C22H22F3NO2/c1-5-15-11-19-18(16-6-8-17(9-7-16)28-22(23,24)25)10-13(2)20(14(3)27)21(19)26(4)12-15/h6-10,12H,5,11H2,1-4H3
InChIKeyBHWCKFOQZHXIAP-UHFFFAOYSA-N
XLogP6.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.42
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]ethanone
CID 172649659
[3-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl]methanol
CID 168904719
ethyl 3-[5-acetamido-2-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 70806282
5-methoxy-2-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 53228264
1-(cyclopropylmethyl)-2-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid
CID 154050311
ethyl 2-amino-3-[2-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 170885673
ethyl 3-[2,3-dioxo-6-[4-(trifluoromethoxy)phenyl]indol-1-yl]propanoate
CID 142412816
ethyl 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 170432744
ethyl 4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]benzoate
CID 134628857
ethyl 1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate
CID 129319134
1-ethyl-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436313
3-[[4-[[2-(4-methylphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]benzoyl]amino]propanoic acid
CID 71053670

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-1,7-dimethyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinolin-8-yl]ethanone?
The IUPAC name of 1-[3-ethyl-1,7-dimethyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinolin-8-yl]ethanone (CID 168904975) is 1-[3-ethyl-1,7-dimethyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinolin-8-yl]ethanone.
What is the SMILES notation for 1-[3-ethyl-1,7-dimethyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinolin-8-yl]ethanone?
The canonical SMILES for 1-[3-ethyl-1,7-dimethyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinolin-8-yl]ethanone is CCC1=CN(C)c2c(c(-c3ccc(OC(F)(F)F)cc3)cc(C)c2C(C)=O)C1.
What is the InChIKey of 1-[3-ethyl-1,7-dimethyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinolin-8-yl]ethanone?
The InChIKey is BHWCKFOQZHXIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO2/c1-5-15-11-19-18(16-6-8-17(9-7-16)28-22(23,24)25)10-13(2)20(14(3)27)21(19)26(4)12-15/h6-10,12H,5,11H2,1-4H3.
What are the key properties of 1-[3-ethyl-1,7-dimethyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinolin-8-yl]ethanone?
1-[3-ethyl-1,7-dimethyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinolin-8-yl]ethanone has a molecular weight of 389.42 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-1,7-dimethyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinolin-8-yl]ethanone is sourced from PubChem (CID 168904975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).