3,4,5-triethoxy-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide

C27H28N2O5 — CID 1112717

IUPAC3,4,5-triethoxy-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
SMILESCCOc1cc(C(=O)Nc2ccc(-c3nc4cc(C)ccc4o3)cc2)cc(OCC)c1OCC
InChIInChI=1S/C27H28N2O5/c1-5-31-23-15-19(16-24(32-6-2)25(23)33-7-3)26(30)28-20-11-9-18(10-12-20)27-29-21-14-17(4)8-13-22(21)34-27/h8-16H,5-7H2,1-4H3,(H,28,30)
InChIKeyJETGVWKHGCHHEY-UHFFFAOYSA-N
MW460.53 g/mol
LogP6.25
Rot. Bonds9

About 3,4,5-triethoxy-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide

3,4,5-triethoxy-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide (PubChem CID 1112717) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
PubChem CID1112717
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name3,4,5-triethoxy-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
SMILESCCOc1cc(C(=O)Nc2ccc(-c3nc4cc(C)ccc4o3)cc2)cc(OCC)c1OCC
InChIInChI=1S/C27H28N2O5/c1-5-31-23-15-19(16-24(32-6-2)25(23)33-7-3)26(30)28-20-11-9-18(10-12-20)27-29-21-14-17(4)8-13-22(21)34-27/h8-16H,5-7H2,1-4H3,(H,28,30)
InChIKeyJETGVWKHGCHHEY-UHFFFAOYSA-N
XLogP6.25
TPSA82.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide?
The IUPAC name of 3,4,5-triethoxy-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide (CID 1112717) is 3,4,5-triethoxy-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide?
The canonical SMILES for 3,4,5-triethoxy-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide is CCOc1cc(C(=O)Nc2ccc(-c3nc4cc(C)ccc4o3)cc2)cc(OCC)c1OCC.
What is the InChIKey of 3,4,5-triethoxy-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide?
The InChIKey is JETGVWKHGCHHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-5-31-23-15-19(16-24(32-6-2)25(23)33-7-3)26(30)28-20-11-9-18(10-12-20)27-29-21-14-17(4)8-13-22(21)34-27/h8-16H,5-7H2,1-4H3,(H,28,30).
What are the key properties of 3,4,5-triethoxy-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide?
3,4,5-triethoxy-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide has a molecular weight of 460.53 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide is sourced from PubChem (CID 1112717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).