6-bromo-4-phenyl-2-(3,4,5-trimethoxyphenyl)-2,4-dihydro-1H-3,1-benzoxazine

C23H22BrNO4 — CID 3582966

IUPAC6-bromo-4-phenyl-2-(3,4,5-trimethoxyphenyl)-2,4-dihydro-1H-3,1-benzoxazine
SMILESCOc1cc(C2Nc3ccc(Br)cc3C(c3ccccc3)O2)cc(OC)c1OC
InChIInChI=1S/C23H22BrNO4/c1-26-19-11-15(12-20(27-2)22(19)28-3)23-25-18-10-9-16(24)13-17(18)21(29-23)14-7-5-4-6-8-14/h4-13,21,23,25H,1-3H3
InChIKeyNHKCLLHEAXTILT-UHFFFAOYSA-N
MW456.34 g/mol
LogP5.71
Rot. Bonds5

About 6-bromo-4-phenyl-2-(3,4,5-trimethoxyphenyl)-2,4-dihydro-1H-3,1-benzoxazine

6-bromo-4-phenyl-2-(3,4,5-trimethoxyphenyl)-2,4-dihydro-1H-3,1-benzoxazine (PubChem CID 3582966) has the molecular formula C23H22BrNO4 and a molecular weight of 456.34 g/mol. Its IUPAC name is 6-bromo-4-phenyl-2-(3,4,5-trimethoxyphenyl)-2,4-dihydro-1H-3,1-benzoxazine.

Molecular Properties

Compound Name6-bromo-4-phenyl-2-(3,4,5-trimethoxyphenyl)-2,4-dihydro-1H-3,1-benzoxazine
PubChem CID3582966
Molecular FormulaC23H22BrNO4
Molecular Weight456.34 g/mol
Exact Mass455.07
IUPAC Name6-bromo-4-phenyl-2-(3,4,5-trimethoxyphenyl)-2,4-dihydro-1H-3,1-benzoxazine
SMILESCOc1cc(C2Nc3ccc(Br)cc3C(c3ccccc3)O2)cc(OC)c1OC
InChIInChI=1S/C23H22BrNO4/c1-26-19-11-15(12-20(27-2)22(19)28-3)23-25-18-10-9-16(24)13-17(18)21(29-23)14-7-5-4-6-8-14/h4-13,21,23,25H,1-3H3
InChIKeyNHKCLLHEAXTILT-UHFFFAOYSA-N
XLogP5.71
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.34
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-phenyl-2-(3,4,5-trimethoxyphenyl)-2,4-dihydro-1H-3,1-benzoxazine?
The IUPAC name of 6-bromo-4-phenyl-2-(3,4,5-trimethoxyphenyl)-2,4-dihydro-1H-3,1-benzoxazine (CID 3582966) is 6-bromo-4-phenyl-2-(3,4,5-trimethoxyphenyl)-2,4-dihydro-1H-3,1-benzoxazine.
What is the SMILES notation for 6-bromo-4-phenyl-2-(3,4,5-trimethoxyphenyl)-2,4-dihydro-1H-3,1-benzoxazine?
The canonical SMILES for 6-bromo-4-phenyl-2-(3,4,5-trimethoxyphenyl)-2,4-dihydro-1H-3,1-benzoxazine is COc1cc(C2Nc3ccc(Br)cc3C(c3ccccc3)O2)cc(OC)c1OC.
What is the InChIKey of 6-bromo-4-phenyl-2-(3,4,5-trimethoxyphenyl)-2,4-dihydro-1H-3,1-benzoxazine?
The InChIKey is NHKCLLHEAXTILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO4/c1-26-19-11-15(12-20(27-2)22(19)28-3)23-25-18-10-9-16(24)13-17(18)21(29-23)14-7-5-4-6-8-14/h4-13,21,23,25H,1-3H3.
What are the key properties of 6-bromo-4-phenyl-2-(3,4,5-trimethoxyphenyl)-2,4-dihydro-1H-3,1-benzoxazine?
6-bromo-4-phenyl-2-(3,4,5-trimethoxyphenyl)-2,4-dihydro-1H-3,1-benzoxazine has a molecular weight of 456.34 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-phenyl-2-(3,4,5-trimethoxyphenyl)-2,4-dihydro-1H-3,1-benzoxazine is sourced from PubChem (CID 3582966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).