1-[5-(4-ethyl-5-methoxyquinolin-8-yl)-7-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

C37H37F3N2O4 — CID 123669926

IUPAC1-[5-(4-ethyl-5-methoxyquinolin-8-yl)-7-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
SMILESCCc1ccnc2c(-c3c(C(OC(C)(C)C)C(C)=O)c(C)cc4nc(OCc5cccc(C(F)(F)F)c5)ccc34)ccc(OC)c12
InChIInChI=1S/C37H37F3N2O4/c1-8-24-16-17-41-34-27(12-14-29(44-7)32(24)34)33-26-13-15-30(45-20-23-10-9-11-25(19-23)37(38,39)40)42-28(26)18-21(2)31(33)35(22(3)43)46-36(4,5)6/h9-19,35H,8,20H2,1-7H3
InChIKeyHSWWJBYCGNXWQA-UHFFFAOYSA-N
MW630.71 g/mol
LogP9.37
Rot. Bonds9

About 1-[5-(4-ethyl-5-methoxyquinolin-8-yl)-7-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

1-[5-(4-ethyl-5-methoxyquinolin-8-yl)-7-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 123669926) has the molecular formula C37H37F3N2O4 and a molecular weight of 630.71 g/mol. Its IUPAC name is 1-[5-(4-ethyl-5-methoxyquinolin-8-yl)-7-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

Compound Name1-[5-(4-ethyl-5-methoxyquinolin-8-yl)-7-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
PubChem CID123669926
Molecular FormulaC37H37F3N2O4
Molecular Weight630.71 g/mol
Exact Mass630.27
IUPAC Name1-[5-(4-ethyl-5-methoxyquinolin-8-yl)-7-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
SMILESCCc1ccnc2c(-c3c(C(OC(C)(C)C)C(C)=O)c(C)cc4nc(OCc5cccc(C(F)(F)F)c5)ccc34)ccc(OC)c12
InChIInChI=1S/C37H37F3N2O4/c1-8-24-16-17-41-34-27(12-14-29(44-7)32(24)34)33-26-13-15-30(45-20-23-10-9-11-25(19-23)37(38,39)40)42-28(26)18-21(2)31(33)35(22(3)43)46-36(4,5)6/h9-19,35H,8,20H2,1-7H3
InChIKeyHSWWJBYCGNXWQA-UHFFFAOYSA-N
XLogP9.37
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.71
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[5-(4-ethyl-5-methoxyquinolin-8-yl)-7-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one with MolForge

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Related Compounds

3-Quinolineacetic acid, 4-(2,3-dihydropyrano(4,3,2-de)quinolin-7-yl)-alpha-(1,1-dimethylethoxy)-2-methyl-, (alphaS,4R)-
CID 66561902
(2S)-2-[2,7-dimethyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 59613670
2-[6-(2,6-Diethylphenyl)-2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 166629536
US10106504, Example 43
CID 126601960
US20240002380, Example 36
CID 167050259
BI-224436
CID 77142842
(2S)-2-[3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 67126048
2-Tert-butoxy-2-(6-chroman-6-yl-5-quinolyl)acetic acid
CID 70874344
(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71626144
(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-[[3-(trifluoromethoxy)phenyl]methoxy]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71626266
(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-[[2-(trifluoromethoxy)phenyl]methoxy]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71626267
(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71626329

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-ethyl-5-methoxyquinolin-8-yl)-7-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The IUPAC name of 1-[5-(4-ethyl-5-methoxyquinolin-8-yl)-7-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 123669926) is 1-[5-(4-ethyl-5-methoxyquinolin-8-yl)-7-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.
What is the SMILES notation for 1-[5-(4-ethyl-5-methoxyquinolin-8-yl)-7-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The canonical SMILES for 1-[5-(4-ethyl-5-methoxyquinolin-8-yl)-7-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is CCc1ccnc2c(-c3c(C(OC(C)(C)C)C(C)=O)c(C)cc4nc(OCc5cccc(C(F)(F)F)c5)ccc34)ccc(OC)c12.
What is the InChIKey of 1-[5-(4-ethyl-5-methoxyquinolin-8-yl)-7-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The InChIKey is HSWWJBYCGNXWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F3N2O4/c1-8-24-16-17-41-34-27(12-14-29(44-7)32(24)34)33-26-13-15-30(45-20-23-10-9-11-25(19-23)37(38,39)40)42-28(26)18-21(2)31(33)35(22(3)43)46-36(4,5)6/h9-19,35H,8,20H2,1-7H3.
What are the key properties of 1-[5-(4-ethyl-5-methoxyquinolin-8-yl)-7-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
1-[5-(4-ethyl-5-methoxyquinolin-8-yl)-7-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 630.71 g/mol, XLogP of 9.37, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-ethyl-5-methoxyquinolin-8-yl)-7-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 123669926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).