6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-2-methyl-1-benzofuran-3-carboxylic acid

C31H24F3NO6 — CID 67273140

IUPAC6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-2-methyl-1-benzofuran-3-carboxylic acid
SMILESCc1cc(OCc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)ccc1-c1ccc2c(C(=O)O)c(C)oc2c1
InChIInChI=1S/C31H24F3NO6/c1-16-13-20(10-12-21(16)19-9-11-22-26(14-19)39-17(2)27(22)30(36)37)38-15-24-28(35-41-29(24)18-7-8-18)23-5-3-4-6-25(23)40-31(32,33)34/h3-6,9-14,18H,7-8,15H2,1-2H3,(H,36,37)
InChIKeyONXZEWJFFDMQDE-UHFFFAOYSA-N
MW563.53 g/mol
LogP8.42
Rot. Bonds8

About 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-2-methyl-1-benzofuran-3-carboxylic acid

6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-2-methyl-1-benzofuran-3-carboxylic acid (PubChem CID 67273140) has the molecular formula C31H24F3NO6 and a molecular weight of 563.53 g/mol. Its IUPAC name is 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-2-methyl-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-2-methyl-1-benzofuran-3-carboxylic acid
PubChem CID67273140
Molecular FormulaC31H24F3NO6
Molecular Weight563.53 g/mol
Exact Mass563.16
IUPAC Name6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-2-methyl-1-benzofuran-3-carboxylic acid
SMILESCc1cc(OCc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)ccc1-c1ccc2c(C(=O)O)c(C)oc2c1
InChIInChI=1S/C31H24F3NO6/c1-16-13-20(10-12-21(16)19-9-11-22-26(14-19)39-17(2)27(22)30(36)37)38-15-24-28(35-41-29(24)18-7-8-18)23-5-3-4-6-25(23)40-31(32,33)34/h3-6,9-14,18H,7-8,15H2,1-2H3,(H,36,37)
InChIKeyONXZEWJFFDMQDE-UHFFFAOYSA-N
XLogP8.42
TPSA94.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.53
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-2-methyl-1-benzofuran-3-carboxylic acid?
The IUPAC name of 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-2-methyl-1-benzofuran-3-carboxylic acid (CID 67273140) is 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-2-methyl-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-2-methyl-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-2-methyl-1-benzofuran-3-carboxylic acid is Cc1cc(OCc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)ccc1-c1ccc2c(C(=O)O)c(C)oc2c1.
What is the InChIKey of 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-2-methyl-1-benzofuran-3-carboxylic acid?
The InChIKey is ONXZEWJFFDMQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F3NO6/c1-16-13-20(10-12-21(16)19-9-11-22-26(14-19)39-17(2)27(22)30(36)37)38-15-24-28(35-41-29(24)18-7-8-18)23-5-3-4-6-25(23)40-31(32,33)34/h3-6,9-14,18H,7-8,15H2,1-2H3,(H,36,37).
What are the key properties of 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-2-methyl-1-benzofuran-3-carboxylic acid?
6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-2-methyl-1-benzofuran-3-carboxylic acid has a molecular weight of 563.53 g/mol, XLogP of 8.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-2-methyl-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 67273140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).