2-(3-chlorophenyl)-6-(2,3,4-trimethoxyphenyl)-1,3-benzoxazole

C22H18ClNO4 — CID 46088966

IUPAC2-(3-chlorophenyl)-6-(2,3,4-trimethoxyphenyl)-1,3-benzoxazole
SMILESCOc1ccc(-c2ccc3nc(-c4cccc(Cl)c4)oc3c2)c(OC)c1OC
InChIInChI=1S/C22H18ClNO4/c1-25-18-10-8-16(20(26-2)21(18)27-3)13-7-9-17-19(12-13)28-22(24-17)14-5-4-6-15(23)11-14/h4-12H,1-3H3
InChIKeyAOEVLZXFIZKXLF-UHFFFAOYSA-N
MW395.84 g/mol
LogP5.84
Rot. Bonds5

About 2-(3-chlorophenyl)-6-(2,3,4-trimethoxyphenyl)-1,3-benzoxazole

2-(3-chlorophenyl)-6-(2,3,4-trimethoxyphenyl)-1,3-benzoxazole (PubChem CID 46088966) has the molecular formula C22H18ClNO4 and a molecular weight of 395.84 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-6-(2,3,4-trimethoxyphenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-chlorophenyl)-6-(2,3,4-trimethoxyphenyl)-1,3-benzoxazole
PubChem CID46088966
Molecular FormulaC22H18ClNO4
Molecular Weight395.84 g/mol
Exact Mass395.09
IUPAC Name2-(3-chlorophenyl)-6-(2,3,4-trimethoxyphenyl)-1,3-benzoxazole
SMILESCOc1ccc(-c2ccc3nc(-c4cccc(Cl)c4)oc3c2)c(OC)c1OC
InChIInChI=1S/C22H18ClNO4/c1-25-18-10-8-16(20(26-2)21(18)27-3)13-7-9-17-19(12-13)28-22(24-17)14-5-4-6-15(23)11-14/h4-12H,1-3H3
InChIKeyAOEVLZXFIZKXLF-UHFFFAOYSA-N
XLogP5.84
TPSA53.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.84
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-6-(2,3,4-trimethoxyphenyl)-1,3-benzoxazole?
The IUPAC name of 2-(3-chlorophenyl)-6-(2,3,4-trimethoxyphenyl)-1,3-benzoxazole (CID 46088966) is 2-(3-chlorophenyl)-6-(2,3,4-trimethoxyphenyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3-chlorophenyl)-6-(2,3,4-trimethoxyphenyl)-1,3-benzoxazole?
The canonical SMILES for 2-(3-chlorophenyl)-6-(2,3,4-trimethoxyphenyl)-1,3-benzoxazole is COc1ccc(-c2ccc3nc(-c4cccc(Cl)c4)oc3c2)c(OC)c1OC.
What is the InChIKey of 2-(3-chlorophenyl)-6-(2,3,4-trimethoxyphenyl)-1,3-benzoxazole?
The InChIKey is AOEVLZXFIZKXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO4/c1-25-18-10-8-16(20(26-2)21(18)27-3)13-7-9-17-19(12-13)28-22(24-17)14-5-4-6-15(23)11-14/h4-12H,1-3H3.
What are the key properties of 2-(3-chlorophenyl)-6-(2,3,4-trimethoxyphenyl)-1,3-benzoxazole?
2-(3-chlorophenyl)-6-(2,3,4-trimethoxyphenyl)-1,3-benzoxazole has a molecular weight of 395.84 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-6-(2,3,4-trimethoxyphenyl)-1,3-benzoxazole is sourced from PubChem (CID 46088966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).