3-(4-bromophenyl)-1-phenyl-1H-benzo[f][1,3]benzoxazine

C24H16BrNO — CID 70687039

IUPAC3-(4-bromophenyl)-1-phenyl-1H-benzo[f][1,3]benzoxazine
SMILESBrc1ccc(C2=NC(c3ccccc3)c3c(ccc4ccccc34)O2)cc1
InChIInChI=1S/C24H16BrNO/c25-19-13-10-18(11-14-19)24-26-23(17-7-2-1-3-8-17)22-20-9-5-4-6-16(20)12-15-21(22)27-24/h1-15,23H
InChIKeyQLUKDRMUMHFMGR-UHFFFAOYSA-N
MW414.30 g/mol
LogP6.53
Rot. Bonds2

About 3-(4-bromophenyl)-1-phenyl-1H-benzo[f][1,3]benzoxazine

3-(4-bromophenyl)-1-phenyl-1H-benzo[f][1,3]benzoxazine (PubChem CID 70687039) has the molecular formula C24H16BrNO and a molecular weight of 414.30 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-phenyl-1H-benzo[f][1,3]benzoxazine.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-phenyl-1H-benzo[f][1,3]benzoxazine
PubChem CID70687039
Molecular FormulaC24H16BrNO
Molecular Weight414.30 g/mol
Exact Mass413.04
IUPAC Name3-(4-bromophenyl)-1-phenyl-1H-benzo[f][1,3]benzoxazine
SMILESBrc1ccc(C2=NC(c3ccccc3)c3c(ccc4ccccc34)O2)cc1
InChIInChI=1S/C24H16BrNO/c25-19-13-10-18(11-14-19)24-26-23(17-7-2-1-3-8-17)22-20-9-5-4-6-16(20)12-15-21(22)27-24/h1-15,23H
InChIKeyQLUKDRMUMHFMGR-UHFFFAOYSA-N
XLogP6.53
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.30
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-phenyl-1H-benzo[f][1,3]benzoxazine?
The IUPAC name of 3-(4-bromophenyl)-1-phenyl-1H-benzo[f][1,3]benzoxazine (CID 70687039) is 3-(4-bromophenyl)-1-phenyl-1H-benzo[f][1,3]benzoxazine.
What is the SMILES notation for 3-(4-bromophenyl)-1-phenyl-1H-benzo[f][1,3]benzoxazine?
The canonical SMILES for 3-(4-bromophenyl)-1-phenyl-1H-benzo[f][1,3]benzoxazine is Brc1ccc(C2=NC(c3ccccc3)c3c(ccc4ccccc34)O2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-1-phenyl-1H-benzo[f][1,3]benzoxazine?
The InChIKey is QLUKDRMUMHFMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrNO/c25-19-13-10-18(11-14-19)24-26-23(17-7-2-1-3-8-17)22-20-9-5-4-6-16(20)12-15-21(22)27-24/h1-15,23H.
What are the key properties of 3-(4-bromophenyl)-1-phenyl-1H-benzo[f][1,3]benzoxazine?
3-(4-bromophenyl)-1-phenyl-1H-benzo[f][1,3]benzoxazine has a molecular weight of 414.30 g/mol, XLogP of 6.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-phenyl-1H-benzo[f][1,3]benzoxazine is sourced from PubChem (CID 70687039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).