2-[4-(3-bromo-1,2-oxazol-5-yl)-3-(trifluoromethyl)phenyl]-1-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]ethanone

C33H22BrF3N2O4 — CID 58264131

IUPAC2-[4-(3-bromo-1,2-oxazol-5-yl)-3-(trifluoromethyl)phenyl]-1-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]ethanone
SMILESCOc1cc2c(Oc3cccc4c(C(=O)Cc5ccc(-c6cc(Br)no6)c(C(F)(F)F)c5)cccc34)ccnc2cc1C
InChIInChI=1S/C33H22BrF3N2O4/c1-18-13-26-24(16-30(18)41-2)29(11-12-38-26)42-28-8-4-5-20-21(6-3-7-22(20)28)27(40)15-19-9-10-23(25(14-19)33(35,36)37)31-17-32(34)39-43-31/h3-14,16-17H,15H2,1-2H3
InChIKeyMNFQIRLOWQQCIA-UHFFFAOYSA-N
MW647.45 g/mol
LogP9.36
Rot. Bonds7

About 2-[4-(3-bromo-1,2-oxazol-5-yl)-3-(trifluoromethyl)phenyl]-1-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]ethanone

2-[4-(3-bromo-1,2-oxazol-5-yl)-3-(trifluoromethyl)phenyl]-1-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]ethanone (PubChem CID 58264131) has the molecular formula C33H22BrF3N2O4 and a molecular weight of 647.45 g/mol. Its IUPAC name is 2-[4-(3-bromo-1,2-oxazol-5-yl)-3-(trifluoromethyl)phenyl]-1-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(3-bromo-1,2-oxazol-5-yl)-3-(trifluoromethyl)phenyl]-1-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]ethanone
PubChem CID58264131
Molecular FormulaC33H22BrF3N2O4
Molecular Weight647.45 g/mol
Exact Mass646.07
IUPAC Name2-[4-(3-bromo-1,2-oxazol-5-yl)-3-(trifluoromethyl)phenyl]-1-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]ethanone
SMILESCOc1cc2c(Oc3cccc4c(C(=O)Cc5ccc(-c6cc(Br)no6)c(C(F)(F)F)c5)cccc34)ccnc2cc1C
InChIInChI=1S/C33H22BrF3N2O4/c1-18-13-26-24(16-30(18)41-2)29(11-12-38-26)42-28-8-4-5-20-21(6-3-7-22(20)28)27(40)15-19-9-10-23(25(14-19)33(35,36)37)31-17-32(34)39-43-31/h3-14,16-17H,15H2,1-2H3
InChIKeyMNFQIRLOWQQCIA-UHFFFAOYSA-N
XLogP9.36
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.45
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-(3-bromo-1,2-oxazol-5-yl)-3-(trifluoromethyl)phenyl]-1-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]ethanone with MolForge

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Related Compounds

2-chloro-N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]acetamide
CID 58263551
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-5-[2-(trifluoromethyl)phenyl]pentane-2,4-dione
CID 58249411
3-bromo-5-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-6-hydroxypyridin-2-one
CID 163413234
4-fluoro-N-[(3-fluorophenyl)methyl]-3-(6-methoxy-7-methylquinolin-4-yl)oxybenzamide
CID 167533681
1-(2-methoxyphenyl)-2-quinolin-4-ylethanone
CID 11380387
6-(6,7-dimethoxyquinolin-4-yl)oxy-5-fluoro-N-(5-methyl-1,2-oxazol-3-yl)naphthalene-1-carboxamide
CID 59813324
N-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-(7-methylquinolin-4-yl)oxybenzamide
CID 167674859
methyl 2-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxybenzoate
CID 175032455
3-(6-methoxy-7-methylquinolin-4-yl)oxy-N-(pyridin-4-ylmethyl)benzamide
CID 167695764
1-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)ethanone
CID 61079926
2-(3-bromo-4-methoxyphenyl)-1-(4-fluoro-2-methylphenyl)ethanone
CID 81273091
2-[4-(6,7-dimethylquinolin-4-yl)oxyphenyl]acetic acid
CID 71122818

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromo-1,2-oxazol-5-yl)-3-(trifluoromethyl)phenyl]-1-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]ethanone?
The IUPAC name of 2-[4-(3-bromo-1,2-oxazol-5-yl)-3-(trifluoromethyl)phenyl]-1-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]ethanone (CID 58264131) is 2-[4-(3-bromo-1,2-oxazol-5-yl)-3-(trifluoromethyl)phenyl]-1-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]ethanone.
What is the SMILES notation for 2-[4-(3-bromo-1,2-oxazol-5-yl)-3-(trifluoromethyl)phenyl]-1-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]ethanone?
The canonical SMILES for 2-[4-(3-bromo-1,2-oxazol-5-yl)-3-(trifluoromethyl)phenyl]-1-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]ethanone is COc1cc2c(Oc3cccc4c(C(=O)Cc5ccc(-c6cc(Br)no6)c(C(F)(F)F)c5)cccc34)ccnc2cc1C.
What is the InChIKey of 2-[4-(3-bromo-1,2-oxazol-5-yl)-3-(trifluoromethyl)phenyl]-1-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]ethanone?
The InChIKey is MNFQIRLOWQQCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22BrF3N2O4/c1-18-13-26-24(16-30(18)41-2)29(11-12-38-26)42-28-8-4-5-20-21(6-3-7-22(20)28)27(40)15-19-9-10-23(25(14-19)33(35,36)37)31-17-32(34)39-43-31/h3-14,16-17H,15H2,1-2H3.
What are the key properties of 2-[4-(3-bromo-1,2-oxazol-5-yl)-3-(trifluoromethyl)phenyl]-1-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]ethanone?
2-[4-(3-bromo-1,2-oxazol-5-yl)-3-(trifluoromethyl)phenyl]-1-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]ethanone has a molecular weight of 647.45 g/mol, XLogP of 9.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromo-1,2-oxazol-5-yl)-3-(trifluoromethyl)phenyl]-1-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]ethanone is sourced from PubChem (CID 58264131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).