2-[4-(4-bromophenyl)phenyl]-4-methyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol

C21H24BrNO2 — CID 25108235

IUPAC2-[4-(4-bromophenyl)phenyl]-4-methyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol
SMILESCN1CC(O)(c2ccc(-c3ccc(Br)cc3)cc2)OC2CCCCC21
InChIInChI=1S/C21H24BrNO2/c1-23-14-21(24,25-20-5-3-2-4-19(20)23)17-10-6-15(7-11-17)16-8-12-18(22)13-9-16/h6-13,19-20,24H,2-5,14H2,1H3
InChIKeyCFDRWKHPJHJISG-UHFFFAOYSA-N
MW402.33 g/mol
LogP4.53
Rot. Bonds2

About 2-[4-(4-bromophenyl)phenyl]-4-methyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol

2-[4-(4-bromophenyl)phenyl]-4-methyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol (PubChem CID 25108235) has the molecular formula C21H24BrNO2 and a molecular weight of 402.33 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)phenyl]-4-methyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)phenyl]-4-methyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol
PubChem CID25108235
Molecular FormulaC21H24BrNO2
Molecular Weight402.33 g/mol
Exact Mass401.10
IUPAC Name2-[4-(4-bromophenyl)phenyl]-4-methyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol
SMILESCN1CC(O)(c2ccc(-c3ccc(Br)cc3)cc2)OC2CCCCC21
InChIInChI=1S/C21H24BrNO2/c1-23-14-21(24,25-20-5-3-2-4-19(20)23)17-10-6-15(7-11-17)16-8-12-18(22)13-9-16/h6-13,19-20,24H,2-5,14H2,1H3
InChIKeyCFDRWKHPJHJISG-UHFFFAOYSA-N
XLogP4.53
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)phenyl]-4-methyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol?
The IUPAC name of 2-[4-(4-bromophenyl)phenyl]-4-methyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol (CID 25108235) is 2-[4-(4-bromophenyl)phenyl]-4-methyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol.
What is the SMILES notation for 2-[4-(4-bromophenyl)phenyl]-4-methyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol?
The canonical SMILES for 2-[4-(4-bromophenyl)phenyl]-4-methyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol is CN1CC(O)(c2ccc(-c3ccc(Br)cc3)cc2)OC2CCCCC21.
What is the InChIKey of 2-[4-(4-bromophenyl)phenyl]-4-methyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol?
The InChIKey is CFDRWKHPJHJISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO2/c1-23-14-21(24,25-20-5-3-2-4-19(20)23)17-10-6-15(7-11-17)16-8-12-18(22)13-9-16/h6-13,19-20,24H,2-5,14H2,1H3.
What are the key properties of 2-[4-(4-bromophenyl)phenyl]-4-methyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol?
2-[4-(4-bromophenyl)phenyl]-4-methyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol has a molecular weight of 402.33 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)phenyl]-4-methyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazin-2-ol is sourced from PubChem (CID 25108235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).