6-[4-(trifluoromethyl)phenyl]-2-(2,3,4-trimethoxyphenyl)-1,3-benzoxazole

C23H18F3NO4 — CID 46085735

IUPAC6-[4-(trifluoromethyl)phenyl]-2-(2,3,4-trimethoxyphenyl)-1,3-benzoxazole
SMILESCOc1ccc(-c2nc3ccc(-c4ccc(C(F)(F)F)cc4)cc3o2)c(OC)c1OC
InChIInChI=1S/C23H18F3NO4/c1-28-18-11-9-16(20(29-2)21(18)30-3)22-27-17-10-6-14(12-19(17)31-22)13-4-7-15(8-5-13)23(24,25)26/h4-12H,1-3H3
InChIKeyVUBJKTDFFNRKHO-UHFFFAOYSA-N
MW429.39 g/mol
LogP6.21
Rot. Bonds5

About 6-[4-(trifluoromethyl)phenyl]-2-(2,3,4-trimethoxyphenyl)-1,3-benzoxazole

6-[4-(trifluoromethyl)phenyl]-2-(2,3,4-trimethoxyphenyl)-1,3-benzoxazole (PubChem CID 46085735) has the molecular formula C23H18F3NO4 and a molecular weight of 429.39 g/mol. Its IUPAC name is 6-[4-(trifluoromethyl)phenyl]-2-(2,3,4-trimethoxyphenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name6-[4-(trifluoromethyl)phenyl]-2-(2,3,4-trimethoxyphenyl)-1,3-benzoxazole
PubChem CID46085735
Molecular FormulaC23H18F3NO4
Molecular Weight429.39 g/mol
Exact Mass429.12
IUPAC Name6-[4-(trifluoromethyl)phenyl]-2-(2,3,4-trimethoxyphenyl)-1,3-benzoxazole
SMILESCOc1ccc(-c2nc3ccc(-c4ccc(C(F)(F)F)cc4)cc3o2)c(OC)c1OC
InChIInChI=1S/C23H18F3NO4/c1-28-18-11-9-16(20(29-2)21(18)30-3)22-27-17-10-6-14(12-19(17)31-22)13-4-7-15(8-5-13)23(24,25)26/h4-12H,1-3H3
InChIKeyVUBJKTDFFNRKHO-UHFFFAOYSA-N
XLogP6.21
TPSA53.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.39
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(trifluoromethyl)phenyl]-2-(2,3,4-trimethoxyphenyl)-1,3-benzoxazole?
The IUPAC name of 6-[4-(trifluoromethyl)phenyl]-2-(2,3,4-trimethoxyphenyl)-1,3-benzoxazole (CID 46085735) is 6-[4-(trifluoromethyl)phenyl]-2-(2,3,4-trimethoxyphenyl)-1,3-benzoxazole.
What is the SMILES notation for 6-[4-(trifluoromethyl)phenyl]-2-(2,3,4-trimethoxyphenyl)-1,3-benzoxazole?
The canonical SMILES for 6-[4-(trifluoromethyl)phenyl]-2-(2,3,4-trimethoxyphenyl)-1,3-benzoxazole is COc1ccc(-c2nc3ccc(-c4ccc(C(F)(F)F)cc4)cc3o2)c(OC)c1OC.
What is the InChIKey of 6-[4-(trifluoromethyl)phenyl]-2-(2,3,4-trimethoxyphenyl)-1,3-benzoxazole?
The InChIKey is VUBJKTDFFNRKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO4/c1-28-18-11-9-16(20(29-2)21(18)30-3)22-27-17-10-6-14(12-19(17)31-22)13-4-7-15(8-5-13)23(24,25)26/h4-12H,1-3H3.
What are the key properties of 6-[4-(trifluoromethyl)phenyl]-2-(2,3,4-trimethoxyphenyl)-1,3-benzoxazole?
6-[4-(trifluoromethyl)phenyl]-2-(2,3,4-trimethoxyphenyl)-1,3-benzoxazole has a molecular weight of 429.39 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(trifluoromethyl)phenyl]-2-(2,3,4-trimethoxyphenyl)-1,3-benzoxazole is sourced from PubChem (CID 46085735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).