5-[2-(4-carboxy-3-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[6-(2-methyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-2-yl]benzoic acid

C33H20F6N2O6 — CID 59993851

IUPAC5-[2-(4-carboxy-3-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[6-(2-methyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-2-yl]benzoic acid
SMILESCc1nc2ccc(-c3ccc4nc(-c5ccc(C(c6ccc(C(=O)O)c(C)c6)(C(F)(F)F)C(F)(F)F)cc5C(=O)O)oc4c3)cc2o1
InChIInChI=1S/C33H20F6N2O6/c1-15-11-19(5-7-21(15)29(42)43)31(32(34,35)36,33(37,38)39)20-6-8-22(23(14-20)30(44)45)28-41-25-10-4-18(13-27(25)47-28)17-3-9-24-26(12-17)46-16(2)40-24/h3-14H,1-2H3,(H,42,43)(H,44,45)
InChIKeyGDEQZHFIHQOUIH-UHFFFAOYSA-N
MW654.52 g/mol
LogP8.73
Rot. Bonds6

About 5-[2-(4-carboxy-3-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[6-(2-methyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-2-yl]benzoic acid

5-[2-(4-carboxy-3-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[6-(2-methyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-2-yl]benzoic acid (PubChem CID 59993851) has the molecular formula C33H20F6N2O6 and a molecular weight of 654.52 g/mol. Its IUPAC name is 5-[2-(4-carboxy-3-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[6-(2-methyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-2-yl]benzoic acid.

Molecular Properties

Compound Name5-[2-(4-carboxy-3-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[6-(2-methyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-2-yl]benzoic acid
PubChem CID59993851
Molecular FormulaC33H20F6N2O6
Molecular Weight654.52 g/mol
Exact Mass654.12
IUPAC Name5-[2-(4-carboxy-3-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[6-(2-methyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-2-yl]benzoic acid
SMILESCc1nc2ccc(-c3ccc4nc(-c5ccc(C(c6ccc(C(=O)O)c(C)c6)(C(F)(F)F)C(F)(F)F)cc5C(=O)O)oc4c3)cc2o1
InChIInChI=1S/C33H20F6N2O6/c1-15-11-19(5-7-21(15)29(42)43)31(32(34,35)36,33(37,38)39)20-6-8-22(23(14-20)30(44)45)28-41-25-10-4-18(13-27(25)47-28)17-3-9-24-26(12-17)46-16(2)40-24/h3-14H,1-2H3,(H,42,43)(H,44,45)
InChIKeyGDEQZHFIHQOUIH-UHFFFAOYSA-N
XLogP8.73
TPSA126.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.52
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[2-(4-carboxy-3-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[6-(2-methyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-2-yl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

Fluorescent brightener 367
CID 78769
2-(4-Biphenyl)-6-phenylbenzoxazole
CID 86930
4,4'-Bis(2-benzoxazolyl)stilbene
CID 73744
US9714221, Example 192
CID 130233229
1-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidine-4-carboxylic acid
CID 66561414
1-[2-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethyl]piperidine-4-carboxylic acid
CID 70681688
6-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]hexanoic acid
CID 70685935
1-[3-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]piperidine-4-carboxylic acid
CID 70685939
2-[Methyl-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]amino]acetic acid
CID 70692256
2-[4-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidin-1-yl]acetic acid
CID 70692257
3-[4-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidin-1-yl]propanoic acid
CID 70694327
2-(5-(5-(3,4-Difluorophenyl)benzo[d]oxazol-2-yl)-2-methoxyphenyl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 21884371

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-carboxy-3-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[6-(2-methyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-2-yl]benzoic acid?
The IUPAC name of 5-[2-(4-carboxy-3-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[6-(2-methyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-2-yl]benzoic acid (CID 59993851) is 5-[2-(4-carboxy-3-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[6-(2-methyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-2-yl]benzoic acid.
What is the SMILES notation for 5-[2-(4-carboxy-3-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[6-(2-methyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-2-yl]benzoic acid?
The canonical SMILES for 5-[2-(4-carboxy-3-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[6-(2-methyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-2-yl]benzoic acid is Cc1nc2ccc(-c3ccc4nc(-c5ccc(C(c6ccc(C(=O)O)c(C)c6)(C(F)(F)F)C(F)(F)F)cc5C(=O)O)oc4c3)cc2o1.
What is the InChIKey of 5-[2-(4-carboxy-3-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[6-(2-methyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-2-yl]benzoic acid?
The InChIKey is GDEQZHFIHQOUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20F6N2O6/c1-15-11-19(5-7-21(15)29(42)43)31(32(34,35)36,33(37,38)39)20-6-8-22(23(14-20)30(44)45)28-41-25-10-4-18(13-27(25)47-28)17-3-9-24-26(12-17)46-16(2)40-24/h3-14H,1-2H3,(H,42,43)(H,44,45).
What are the key properties of 5-[2-(4-carboxy-3-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[6-(2-methyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-2-yl]benzoic acid?
5-[2-(4-carboxy-3-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[6-(2-methyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-2-yl]benzoic acid has a molecular weight of 654.52 g/mol, XLogP of 8.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-carboxy-3-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[6-(2-methyl-1,3-benzoxazol-6-yl)-1,3-benzoxazol-2-yl]benzoic acid is sourced from PubChem (CID 59993851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).