3-(3,4-dimethoxyphenyl)-7,8-dimethoxy-4,5-dihydrobenzo[g][1,2]benzoxazole

C21H21NO5 — CID 90677091

IUPAC3-(3,4-dimethoxyphenyl)-7,8-dimethoxy-4,5-dihydrobenzo[g][1,2]benzoxazole
SMILESCOc1ccc(-c2noc3c2CCc2cc(OC)c(OC)cc2-3)cc1OC
InChIInChI=1S/C21H21NO5/c1-23-16-8-6-13(10-17(16)24-2)20-14-7-5-12-9-18(25-3)19(26-4)11-15(12)21(14)27-22-20/h6,8-11H,5,7H2,1-4H3
InChIKeyNHLIZPWAOLLLJY-UHFFFAOYSA-N
MW367.40 g/mol
LogP4.14
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-7,8-dimethoxy-4,5-dihydrobenzo[g][1,2]benzoxazole

3-(3,4-dimethoxyphenyl)-7,8-dimethoxy-4,5-dihydrobenzo[g][1,2]benzoxazole (PubChem CID 90677091) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-7,8-dimethoxy-4,5-dihydrobenzo[g][1,2]benzoxazole.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-7,8-dimethoxy-4,5-dihydrobenzo[g][1,2]benzoxazole
PubChem CID90677091
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name3-(3,4-dimethoxyphenyl)-7,8-dimethoxy-4,5-dihydrobenzo[g][1,2]benzoxazole
SMILESCOc1ccc(-c2noc3c2CCc2cc(OC)c(OC)cc2-3)cc1OC
InChIInChI=1S/C21H21NO5/c1-23-16-8-6-13(10-17(16)24-2)20-14-7-5-12-9-18(25-3)19(26-4)11-15(12)21(14)27-22-20/h6,8-11H,5,7H2,1-4H3
InChIKeyNHLIZPWAOLLLJY-UHFFFAOYSA-N
XLogP4.14
TPSA62.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-7,8-dimethoxy-4,5-dihydrobenzo[g][1,2]benzoxazole?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-7,8-dimethoxy-4,5-dihydrobenzo[g][1,2]benzoxazole (CID 90677091) is 3-(3,4-dimethoxyphenyl)-7,8-dimethoxy-4,5-dihydrobenzo[g][1,2]benzoxazole.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-7,8-dimethoxy-4,5-dihydrobenzo[g][1,2]benzoxazole?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-7,8-dimethoxy-4,5-dihydrobenzo[g][1,2]benzoxazole is COc1ccc(-c2noc3c2CCc2cc(OC)c(OC)cc2-3)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-7,8-dimethoxy-4,5-dihydrobenzo[g][1,2]benzoxazole?
The InChIKey is NHLIZPWAOLLLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-23-16-8-6-13(10-17(16)24-2)20-14-7-5-12-9-18(25-3)19(26-4)11-15(12)21(14)27-22-20/h6,8-11H,5,7H2,1-4H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-7,8-dimethoxy-4,5-dihydrobenzo[g][1,2]benzoxazole?
3-(3,4-dimethoxyphenyl)-7,8-dimethoxy-4,5-dihydrobenzo[g][1,2]benzoxazole has a molecular weight of 367.40 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-7,8-dimethoxy-4,5-dihydrobenzo[g][1,2]benzoxazole is sourced from PubChem (CID 90677091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).