3-(4-methoxyphenyl)-3a,4,5,9b-tetrahydrobenzo[g][1,2]benzoxazole

C18H17NO2 — CID 71398420

IUPAC3-(4-methoxyphenyl)-3a,4,5,9b-tetrahydrobenzo[g][1,2]benzoxazole
SMILESCOc1ccc(C2=NOC3c4ccccc4CCC23)cc1
InChIInChI=1S/C18H17NO2/c1-20-14-9-6-13(7-10-14)17-16-11-8-12-4-2-3-5-15(12)18(16)21-19-17/h2-7,9-10,16,18H,8,11H2,1H3
InChIKeyDVXDAGQTMALLHB-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.73
Rot. Bonds2

About 3-(4-methoxyphenyl)-3a,4,5,9b-tetrahydrobenzo[g][1,2]benzoxazole

3-(4-methoxyphenyl)-3a,4,5,9b-tetrahydrobenzo[g][1,2]benzoxazole (PubChem CID 71398420) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-3a,4,5,9b-tetrahydrobenzo[g][1,2]benzoxazole.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-3a,4,5,9b-tetrahydrobenzo[g][1,2]benzoxazole
PubChem CID71398420
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name3-(4-methoxyphenyl)-3a,4,5,9b-tetrahydrobenzo[g][1,2]benzoxazole
SMILESCOc1ccc(C2=NOC3c4ccccc4CCC23)cc1
InChIInChI=1S/C18H17NO2/c1-20-14-9-6-13(7-10-14)17-16-11-8-12-4-2-3-5-15(12)18(16)21-19-17/h2-7,9-10,16,18H,8,11H2,1H3
InChIKeyDVXDAGQTMALLHB-UHFFFAOYSA-N
XLogP3.73
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-3a,4,5,9b-tetrahydrobenzo[g][1,2]benzoxazole?
The IUPAC name of 3-(4-methoxyphenyl)-3a,4,5,9b-tetrahydrobenzo[g][1,2]benzoxazole (CID 71398420) is 3-(4-methoxyphenyl)-3a,4,5,9b-tetrahydrobenzo[g][1,2]benzoxazole.
What is the SMILES notation for 3-(4-methoxyphenyl)-3a,4,5,9b-tetrahydrobenzo[g][1,2]benzoxazole?
The canonical SMILES for 3-(4-methoxyphenyl)-3a,4,5,9b-tetrahydrobenzo[g][1,2]benzoxazole is COc1ccc(C2=NOC3c4ccccc4CCC23)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-3a,4,5,9b-tetrahydrobenzo[g][1,2]benzoxazole?
The InChIKey is DVXDAGQTMALLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-20-14-9-6-13(7-10-14)17-16-11-8-12-4-2-3-5-15(12)18(16)21-19-17/h2-7,9-10,16,18H,8,11H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-3a,4,5,9b-tetrahydrobenzo[g][1,2]benzoxazole?
3-(4-methoxyphenyl)-3a,4,5,9b-tetrahydrobenzo[g][1,2]benzoxazole has a molecular weight of 279.34 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-3a,4,5,9b-tetrahydrobenzo[g][1,2]benzoxazole is sourced from PubChem (CID 71398420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).