7-(3-chlorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine

C22H19ClN2O4 — CID 24800604

IUPAC7-(3-chlorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine
SMILESCOc1cc(Nc2nc3cccc(-c4cccc(Cl)c4)c3o2)cc(OC)c1OC
InChIInChI=1S/C22H19ClN2O4/c1-26-18-11-15(12-19(27-2)21(18)28-3)24-22-25-17-9-5-8-16(20(17)29-22)13-6-4-7-14(23)10-13/h4-12H,1-3H3,(H,24,25)
InChIKeyFZAGFNHIURVENH-UHFFFAOYSA-N
MW410.86 g/mol
LogP5.92
Rot. Bonds6

About 7-(3-chlorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine

7-(3-chlorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine (PubChem CID 24800604) has the molecular formula C22H19ClN2O4 and a molecular weight of 410.86 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name7-(3-chlorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine
PubChem CID24800604
Molecular FormulaC22H19ClN2O4
Molecular Weight410.86 g/mol
Exact Mass410.10
IUPAC Name7-(3-chlorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine
SMILESCOc1cc(Nc2nc3cccc(-c4cccc(Cl)c4)c3o2)cc(OC)c1OC
InChIInChI=1S/C22H19ClN2O4/c1-26-18-11-15(12-19(27-2)21(18)28-3)24-22-25-17-9-5-8-16(20(17)29-22)13-6-4-7-14(23)10-13/h4-12H,1-3H3,(H,24,25)
InChIKeyFZAGFNHIURVENH-UHFFFAOYSA-N
XLogP5.92
TPSA65.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.86
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine?
The IUPAC name of 7-(3-chlorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine (CID 24800604) is 7-(3-chlorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for 7-(3-chlorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine?
The canonical SMILES for 7-(3-chlorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine is COc1cc(Nc2nc3cccc(-c4cccc(Cl)c4)c3o2)cc(OC)c1OC.
What is the InChIKey of 7-(3-chlorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine?
The InChIKey is FZAGFNHIURVENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O4/c1-26-18-11-15(12-19(27-2)21(18)28-3)24-22-25-17-9-5-8-16(20(17)29-22)13-6-4-7-14(23)10-13/h4-12H,1-3H3,(H,24,25).
What are the key properties of 7-(3-chlorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine?
7-(3-chlorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine has a molecular weight of 410.86 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 24800604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).