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

C29H29FN2O3 — CID 136981564

IUPAC2-[4-(dibutylamino)phenyl]-5-(5-fluoro-1,3-benzoxazol-2-yl)-1-benzofuran-6-ol
SMILESCCCCN(CCCC)c1ccc(-c2cc3cc(-c4nc5cc(F)ccc5o4)c(O)cc3o2)cc1
InChIInChI=1S/C29H29FN2O3/c1-3-5-13-32(14-6-4-2)22-10-7-19(8-11-22)27-16-20-15-23(25(33)18-28(20)34-27)29-31-24-17-21(30)9-12-26(24)35-29/h7-12,15-18,33H,3-6,13-14H2,1-2H3
InChIKeySEZJPDHMCJDXMT-UHFFFAOYSA-N
MW472.56 g/mol
LogP8.16
Rot. Bonds9

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

2-[4-(dibutylamino)phenyl]-5-(5-fluoro-1,3-benzoxazol-2-yl)-1-benzofuran-6-ol (PubChem CID 136981564) has the molecular formula C29H29FN2O3 and a molecular weight of 472.56 g/mol. Its IUPAC name is 2-[4-(dibutylamino)phenyl]-5-(5-fluoro-1,3-benzoxazol-2-yl)-1-benzofuran-6-ol.

Molecular Properties

Compound Name2-[4-(dibutylamino)phenyl]-5-(5-fluoro-1,3-benzoxazol-2-yl)-1-benzofuran-6-ol
PubChem CID136981564
Molecular FormulaC29H29FN2O3
Molecular Weight472.56 g/mol
Exact Mass472.22
IUPAC Name2-[4-(dibutylamino)phenyl]-5-(5-fluoro-1,3-benzoxazol-2-yl)-1-benzofuran-6-ol
SMILESCCCCN(CCCC)c1ccc(-c2cc3cc(-c4nc5cc(F)ccc5o4)c(O)cc3o2)cc1
InChIInChI=1S/C29H29FN2O3/c1-3-5-13-32(14-6-4-2)22-10-7-19(8-11-22)27-16-20-15-23(25(33)18-28(20)34-27)29-31-24-17-21(30)9-12-26(24)35-29/h7-12,15-18,33H,3-6,13-14H2,1-2H3
InChIKeySEZJPDHMCJDXMT-UHFFFAOYSA-N
XLogP8.16
TPSA62.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 58.16
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-fluoro-1,3-benzoxazol-2-yl)-1-benzofuran-6-ol?
The IUPAC name of 2-[4-(dibutylamino)phenyl]-5-(5-fluoro-1,3-benzoxazol-2-yl)-1-benzofuran-6-ol (CID 136981564) is 2-[4-(dibutylamino)phenyl]-5-(5-fluoro-1,3-benzoxazol-2-yl)-1-benzofuran-6-ol.
What is the SMILES notation for 2-[4-(dibutylamino)phenyl]-5-(5-fluoro-1,3-benzoxazol-2-yl)-1-benzofuran-6-ol?
The canonical SMILES for 2-[4-(dibutylamino)phenyl]-5-(5-fluoro-1,3-benzoxazol-2-yl)-1-benzofuran-6-ol is CCCCN(CCCC)c1ccc(-c2cc3cc(-c4nc5cc(F)ccc5o4)c(O)cc3o2)cc1.
What is the InChIKey of 2-[4-(dibutylamino)phenyl]-5-(5-fluoro-1,3-benzoxazol-2-yl)-1-benzofuran-6-ol?
The InChIKey is SEZJPDHMCJDXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O3/c1-3-5-13-32(14-6-4-2)22-10-7-19(8-11-22)27-16-20-15-23(25(33)18-28(20)34-27)29-31-24-17-21(30)9-12-26(24)35-29/h7-12,15-18,33H,3-6,13-14H2,1-2H3.
What are the key properties of 2-[4-(dibutylamino)phenyl]-5-(5-fluoro-1,3-benzoxazol-2-yl)-1-benzofuran-6-ol?
2-[4-(dibutylamino)phenyl]-5-(5-fluoro-1,3-benzoxazol-2-yl)-1-benzofuran-6-ol has a molecular weight of 472.56 g/mol, XLogP of 8.16, 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-fluoro-1,3-benzoxazol-2-yl)-1-benzofuran-6-ol is sourced from PubChem (CID 136981564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).