N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3,4,5-triethoxybenzamide

C26H26N2O6 — CID 1363508

IUPACN-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)cc(OCC)c1OCC
InChIInChI=1S/C26H26N2O6/c1-4-31-22-13-16(14-23(32-5-2)24(22)33-6-3)25(30)27-17-11-12-18(20(29)15-17)26-28-19-9-7-8-10-21(19)34-26/h7-15,29H,4-6H2,1-3H3,(H,27,30)
InChIKeyYFNPBPJHWQOMEL-UHFFFAOYSA-N
MW462.50 g/mol
LogP5.65
Rot. Bonds9

About N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3,4,5-triethoxybenzamide

N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3,4,5-triethoxybenzamide (PubChem CID 1363508) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3,4,5-triethoxybenzamide
PubChem CID1363508
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC NameN-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)cc(OCC)c1OCC
InChIInChI=1S/C26H26N2O6/c1-4-31-22-13-16(14-23(32-5-2)24(22)33-6-3)25(30)27-17-11-12-18(20(29)15-17)26-28-19-9-7-8-10-21(19)34-26/h7-15,29H,4-6H2,1-3H3,(H,27,30)
InChIKeyYFNPBPJHWQOMEL-UHFFFAOYSA-N
XLogP5.65
TPSA103.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.50
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3,4,5-triethoxybenzamide?
The IUPAC name of N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3,4,5-triethoxybenzamide (CID 1363508) is N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3,4,5-triethoxybenzamide?
The canonical SMILES for N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)cc(OCC)c1OCC.
What is the InChIKey of N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3,4,5-triethoxybenzamide?
The InChIKey is YFNPBPJHWQOMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6/c1-4-31-22-13-16(14-23(32-5-2)24(22)33-6-3)25(30)27-17-11-12-18(20(29)15-17)26-28-19-9-7-8-10-21(19)34-26/h7-15,29H,4-6H2,1-3H3,(H,27,30).
What are the key properties of N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3,4,5-triethoxybenzamide?
N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3,4,5-triethoxybenzamide has a molecular weight of 462.50 g/mol, XLogP of 5.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 1363508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).