2-[4-(dibutylamino)phenyl]-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1-benzofuran-6-ol

C30H29F3N2O3 — CID 136981563

IUPAC2-[4-(dibutylamino)phenyl]-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1-benzofuran-6-ol
SMILESCCCCN(CCCC)c1ccc(-c2cc3cc(-c4nc5cc(C(F)(F)F)ccc5o4)c(O)cc3o2)cc1
InChIInChI=1S/C30H29F3N2O3/c1-3-5-13-35(14-6-4-2)22-10-7-19(8-11-22)27-16-20-15-23(25(36)18-28(20)37-27)29-34-24-17-21(30(31,32)33)9-12-26(24)38-29/h7-12,15-18,36H,3-6,13-14H2,1-2H3
InChIKeyCKGGXXHJQDTBBU-UHFFFAOYSA-N
MW522.57 g/mol
LogP9.04
Rot. Bonds9

About 2-[4-(dibutylamino)phenyl]-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1-benzofuran-6-ol

2-[4-(dibutylamino)phenyl]-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1-benzofuran-6-ol (PubChem CID 136981563) has the molecular formula C30H29F3N2O3 and a molecular weight of 522.57 g/mol. Its IUPAC name is 2-[4-(dibutylamino)phenyl]-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1-benzofuran-6-ol.

Molecular Properties

Compound Name2-[4-(dibutylamino)phenyl]-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1-benzofuran-6-ol
PubChem CID136981563
Molecular FormulaC30H29F3N2O3
Molecular Weight522.57 g/mol
Exact Mass522.21
IUPAC Name2-[4-(dibutylamino)phenyl]-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1-benzofuran-6-ol
SMILESCCCCN(CCCC)c1ccc(-c2cc3cc(-c4nc5cc(C(F)(F)F)ccc5o4)c(O)cc3o2)cc1
InChIInChI=1S/C30H29F3N2O3/c1-3-5-13-35(14-6-4-2)22-10-7-19(8-11-22)27-16-20-15-23(25(36)18-28(20)37-27)29-34-24-17-21(30(31,32)33)9-12-26(24)38-29/h7-12,15-18,36H,3-6,13-14H2,1-2H3
InChIKeyCKGGXXHJQDTBBU-UHFFFAOYSA-N
XLogP9.04
TPSA62.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 59.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dibutylamino)phenyl]-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1-benzofuran-6-ol?
The IUPAC name of 2-[4-(dibutylamino)phenyl]-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1-benzofuran-6-ol (CID 136981563) is 2-[4-(dibutylamino)phenyl]-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1-benzofuran-6-ol.
What is the SMILES notation for 2-[4-(dibutylamino)phenyl]-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1-benzofuran-6-ol?
The canonical SMILES for 2-[4-(dibutylamino)phenyl]-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1-benzofuran-6-ol is CCCCN(CCCC)c1ccc(-c2cc3cc(-c4nc5cc(C(F)(F)F)ccc5o4)c(O)cc3o2)cc1.
What is the InChIKey of 2-[4-(dibutylamino)phenyl]-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1-benzofuran-6-ol?
The InChIKey is CKGGXXHJQDTBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O3/c1-3-5-13-35(14-6-4-2)22-10-7-19(8-11-22)27-16-20-15-23(25(36)18-28(20)37-27)29-34-24-17-21(30(31,32)33)9-12-26(24)38-29/h7-12,15-18,36H,3-6,13-14H2,1-2H3.
What are the key properties of 2-[4-(dibutylamino)phenyl]-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1-benzofuran-6-ol?
2-[4-(dibutylamino)phenyl]-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1-benzofuran-6-ol has a molecular weight of 522.57 g/mol, XLogP of 9.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dibutylamino)phenyl]-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-1-benzofuran-6-ol is sourced from PubChem (CID 136981563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).