2-amino-2-[6-chloro-5-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol

C25H20ClN3O4 — CID 90855583

IUPAC2-amino-2-[6-chloro-5-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol
SMILESNC(CO)(CO)c1cc2cc(-c3noc(-c4ccc(-c5ccccc5)cc4)n3)c(Cl)cc2o1
InChIInChI=1S/C25H20ClN3O4/c26-20-12-21-18(11-22(32-21)25(27,13-30)14-31)10-19(20)23-28-24(33-29-23)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-12,30-31H,13-14,27H2
InChIKeyWIEBSGGCTZDELE-UHFFFAOYSA-N
MW461.91 g/mol
LogP4.61
Rot. Bonds6

About 2-amino-2-[6-chloro-5-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol

2-amino-2-[6-chloro-5-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol (PubChem CID 90855583) has the molecular formula C25H20ClN3O4 and a molecular weight of 461.91 g/mol. Its IUPAC name is 2-amino-2-[6-chloro-5-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[6-chloro-5-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol
PubChem CID90855583
Molecular FormulaC25H20ClN3O4
Molecular Weight461.91 g/mol
Exact Mass461.11
IUPAC Name2-amino-2-[6-chloro-5-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol
SMILESNC(CO)(CO)c1cc2cc(-c3noc(-c4ccc(-c5ccccc5)cc4)n3)c(Cl)cc2o1
InChIInChI=1S/C25H20ClN3O4/c26-20-12-21-18(11-22(32-21)25(27,13-30)14-31)10-19(20)23-28-24(33-29-23)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-12,30-31H,13-14,27H2
InChIKeyWIEBSGGCTZDELE-UHFFFAOYSA-N
XLogP4.61
TPSA118.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[6-chloro-5-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[6-chloro-5-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol (CID 90855583) is 2-amino-2-[6-chloro-5-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[6-chloro-5-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[6-chloro-5-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol is NC(CO)(CO)c1cc2cc(-c3noc(-c4ccc(-c5ccccc5)cc4)n3)c(Cl)cc2o1.
What is the InChIKey of 2-amino-2-[6-chloro-5-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol?
The InChIKey is WIEBSGGCTZDELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O4/c26-20-12-21-18(11-22(32-21)25(27,13-30)14-31)10-19(20)23-28-24(33-29-23)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-12,30-31H,13-14,27H2.
What are the key properties of 2-amino-2-[6-chloro-5-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol?
2-amino-2-[6-chloro-5-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol has a molecular weight of 461.91 g/mol, XLogP of 4.61, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[6-chloro-5-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol is sourced from PubChem (CID 90855583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).