(2R)-1-(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol

C22H26N2O4 — CID 94866601

About (2R)-1-(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol

(2R)-1-(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol (PubChem CID 94866601) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is (2R)-1-(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol
• PubChem CID: 94866601
• Molecular Formula: C22H26N2O4
• Molecular Weight: 382.46 g/mol
• Exact Mass: 382.19
• IUPAC Name: (2R)-1-(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol
• SMILES: Cc1ccc(C)c(OC[C@H](O)Cn2c(C)nc3cc4c(cc32)OCCO4)c1C
• InChI: InChI=1S/C22H26N2O4/c1-13-5-6-14(2)22(15(13)3)28-12-17(25)11-24-16(4)23-18-9-20-21(10-19(18)24)27-8-7-26-20/h5-6,9-10,17,25H,7-8,11-12H2,1-4H3/t17-/m1/s1
• InChIKey: FMJULIHZECTBLY-QGZVFWFLSA-N
• XLogP: 3.48
• TPSA: 65.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.46
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol?

The IUPAC name of (2R)-1-(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol (CID 94866601) is (2R)-1-(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol.

What is the SMILES notation for (2R)-1-(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol?

The canonical SMILES for (2R)-1-(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol is Cc1ccc(C)c(OC[C@H](O)Cn2c(C)nc3cc4c(cc32)OCCO4)c1C.

What is the InChIKey of (2R)-1-(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol?

The InChIKey is FMJULIHZECTBLY-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-13-5-6-14(2)22(15(13)3)28-12-17(25)11-24-16(4)23-18-9-20-21(10-19(18)24)27-8-7-26-20/h5-6,9-10,17,25H,7-8,11-12H2,1-4H3/t17-/m1/s1.

What are the key properties of (2R)-1-(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol?

(2R)-1-(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol has a molecular weight of 382.46 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol is sourced from PubChem (CID 94866601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).