N-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide

C21H14N2O4 — CID 2212108

IUPACN-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H14N2O4/c24-20(14-7-10-18-19(11-14)26-12-25-18)22-15-8-5-13(6-9-15)21-23-16-3-1-2-4-17(16)27-21/h1-11H,12H2,(H,22,24)
InChIKeyWCTQMHIHVIKMIC-UHFFFAOYSA-N
MW358.35 g/mol
LogP4.48
Rot. Bonds3

About N-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide

N-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 2212108) has the molecular formula C21H14N2O4 and a molecular weight of 358.35 g/mol. Its IUPAC name is N-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID2212108
Molecular FormulaC21H14N2O4
Molecular Weight358.35 g/mol
Exact Mass358.10
IUPAC NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H14N2O4/c24-20(14-7-10-18-19(11-14)26-12-25-18)22-15-8-5-13(6-9-15)21-23-16-3-1-2-4-17(16)27-21/h1-11H,12H2,(H,22,24)
InChIKeyWCTQMHIHVIKMIC-UHFFFAOYSA-N
XLogP4.48
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide (CID 2212108) is N-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is WCTQMHIHVIKMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O4/c24-20(14-7-10-18-19(11-14)26-12-25-18)22-15-8-5-13(6-9-15)21-23-16-3-1-2-4-17(16)27-21/h1-11H,12H2,(H,22,24).
What are the key properties of N-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 358.35 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 2212108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).