2-(2,6-dihydroxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-1,3-benzoxazole-6-carboxamide

C22H17FN2O4 — CID 136598764

IUPAC2-(2,6-dihydroxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-1,3-benzoxazole-6-carboxamide
SMILESO=C(NCCc1ccc(F)cc1)c1ccc2nc(-c3c(O)cccc3O)oc2c1
InChIInChI=1S/C22H17FN2O4/c23-15-7-4-13(5-8-15)10-11-24-21(28)14-6-9-16-19(12-14)29-22(25-16)20-17(26)2-1-3-18(20)27/h1-9,12,26-27H,10-11H2,(H,24,28)
InChIKeyQSFBBALFDHAJQO-UHFFFAOYSA-N
MW392.39 g/mol
LogP4.02
Rot. Bonds5

About 2-(2,6-dihydroxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-1,3-benzoxazole-6-carboxamide

2-(2,6-dihydroxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-1,3-benzoxazole-6-carboxamide (PubChem CID 136598764) has the molecular formula C22H17FN2O4 and a molecular weight of 392.39 g/mol. Its IUPAC name is 2-(2,6-dihydroxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name2-(2,6-dihydroxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-1,3-benzoxazole-6-carboxamide
PubChem CID136598764
Molecular FormulaC22H17FN2O4
Molecular Weight392.39 g/mol
Exact Mass392.12
IUPAC Name2-(2,6-dihydroxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-1,3-benzoxazole-6-carboxamide
SMILESO=C(NCCc1ccc(F)cc1)c1ccc2nc(-c3c(O)cccc3O)oc2c1
InChIInChI=1S/C22H17FN2O4/c23-15-7-4-13(5-8-15)10-11-24-21(28)14-6-9-16-19(12-14)29-22(25-16)20-17(26)2-1-3-18(20)27/h1-9,12,26-27H,10-11H2,(H,24,28)
InChIKeyQSFBBALFDHAJQO-UHFFFAOYSA-N
XLogP4.02
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dihydroxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 2-(2,6-dihydroxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-1,3-benzoxazole-6-carboxamide (CID 136598764) is 2-(2,6-dihydroxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for 2-(2,6-dihydroxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for 2-(2,6-dihydroxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-1,3-benzoxazole-6-carboxamide is O=C(NCCc1ccc(F)cc1)c1ccc2nc(-c3c(O)cccc3O)oc2c1.
What is the InChIKey of 2-(2,6-dihydroxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-1,3-benzoxazole-6-carboxamide?
The InChIKey is QSFBBALFDHAJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O4/c23-15-7-4-13(5-8-15)10-11-24-21(28)14-6-9-16-19(12-14)29-22(25-16)20-17(26)2-1-3-18(20)27/h1-9,12,26-27H,10-11H2,(H,24,28).
What are the key properties of 2-(2,6-dihydroxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-1,3-benzoxazole-6-carboxamide?
2-(2,6-dihydroxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-1,3-benzoxazole-6-carboxamide has a molecular weight of 392.39 g/mol, XLogP of 4.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dihydroxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 136598764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).