3-(2,3-ditert-butylphenyl)-7-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]chromen-4-one

C34H31F4NO4 — CID 123296918

IUPAC3-(2,3-ditert-butylphenyl)-7-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]chromen-4-one
SMILESCC(C)(C)c1cccc(-c2coc3cc(OCc4coc(-c5cc(F)cc(C(F)(F)F)c5)n4)ccc3c2=O)c1C(C)(C)C
InChIInChI=1S/C34H31F4NO4/c1-32(2,3)27-9-7-8-24(29(27)33(4,5)6)26-18-42-28-15-23(10-11-25(28)30(26)40)41-16-22-17-43-31(39-22)19-12-20(34(36,37)38)14-21(35)13-19/h7-15,17-18H,16H2,1-6H3
InChIKeyPRQWKYMHPXZRHX-UHFFFAOYSA-N
MW593.62 g/mol
LogP9.45
Rot. Bonds5

About 3-(2,3-ditert-butylphenyl)-7-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]chromen-4-one

3-(2,3-ditert-butylphenyl)-7-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]chromen-4-one (PubChem CID 123296918) has the molecular formula C34H31F4NO4 and a molecular weight of 593.62 g/mol. Its IUPAC name is 3-(2,3-ditert-butylphenyl)-7-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]chromen-4-one.

Molecular Properties

Compound Name3-(2,3-ditert-butylphenyl)-7-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]chromen-4-one
PubChem CID123296918
Molecular FormulaC34H31F4NO4
Molecular Weight593.62 g/mol
Exact Mass593.22
IUPAC Name3-(2,3-ditert-butylphenyl)-7-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]chromen-4-one
SMILESCC(C)(C)c1cccc(-c2coc3cc(OCc4coc(-c5cc(F)cc(C(F)(F)F)c5)n4)ccc3c2=O)c1C(C)(C)C
InChIInChI=1S/C34H31F4NO4/c1-32(2,3)27-9-7-8-24(29(27)33(4,5)6)26-18-42-28-15-23(10-11-25(28)30(26)40)41-16-22-17-43-31(39-22)19-12-20(34(36,37)38)14-21(35)13-19/h7-15,17-18H,16H2,1-6H3
InChIKeyPRQWKYMHPXZRHX-UHFFFAOYSA-N
XLogP9.45
TPSA65.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.62
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(2,3-ditert-butylphenyl)-7-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]chromen-4-one with MolForge

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Related Compounds

tris[3-[4-[7-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]-4-oxochromen-3-yl]phenoxy]-2,2,4,4-tetramethylpentan-3-yl] phosphate
CID 87336705
3-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]chromen-4-one
CID 67279013
2-[7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methoxy]-4-oxochromen-3-yl]benzonitrile
CID 90983025
3-(4-methylphenyl)-7-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]chromen-4-one
CID 42607186
(E)-3-[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-en-1-ol
CID 10620366
3-(2-methoxyphenyl)-7-[(2,3,4,5,6-pentafluorophenyl)methoxy]chromen-4-one
CID 2038118
4-(1,3-benzodioxol-5-yloxymethyl)-2-(3-fluorophenyl)-1,3-oxazole
CID 34060939
methyl 3-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methoxy]benzoate
CID 34061652
3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]benzaldehyde
CID 10637727
2-(3-fluorophenyl)-4-[[3-[(3-methylphenyl)methoxy]phenoxy]methyl]-1,3-oxazole
CID 141030068
3-[3-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 24960991
4-(pentoxymethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
CID 18416674

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-ditert-butylphenyl)-7-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]chromen-4-one?
The IUPAC name of 3-(2,3-ditert-butylphenyl)-7-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]chromen-4-one (CID 123296918) is 3-(2,3-ditert-butylphenyl)-7-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]chromen-4-one.
What is the SMILES notation for 3-(2,3-ditert-butylphenyl)-7-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]chromen-4-one?
The canonical SMILES for 3-(2,3-ditert-butylphenyl)-7-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]chromen-4-one is CC(C)(C)c1cccc(-c2coc3cc(OCc4coc(-c5cc(F)cc(C(F)(F)F)c5)n4)ccc3c2=O)c1C(C)(C)C.
What is the InChIKey of 3-(2,3-ditert-butylphenyl)-7-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]chromen-4-one?
The InChIKey is PRQWKYMHPXZRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F4NO4/c1-32(2,3)27-9-7-8-24(29(27)33(4,5)6)26-18-42-28-15-23(10-11-25(28)30(26)40)41-16-22-17-43-31(39-22)19-12-20(34(36,37)38)14-21(35)13-19/h7-15,17-18H,16H2,1-6H3.
What are the key properties of 3-(2,3-ditert-butylphenyl)-7-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]chromen-4-one?
3-(2,3-ditert-butylphenyl)-7-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]chromen-4-one has a molecular weight of 593.62 g/mol, XLogP of 9.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-ditert-butylphenyl)-7-[[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]chromen-4-one is sourced from PubChem (CID 123296918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).