2-(2-bromophenyl)-6-[[2-(2-bromophenyl)-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one

C29H16Br2N2O4 — CID 4214551

IUPAC2-(2-bromophenyl)-6-[[2-(2-bromophenyl)-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2ccccc2Br)nc2ccc(Cc3ccc4nc(-c5ccccc5Br)oc(=O)c4c3)cc12
InChIInChI=1S/C29H16Br2N2O4/c30-22-7-3-1-5-18(22)26-32-24-11-9-16(14-20(24)28(34)36-26)13-17-10-12-25-21(15-17)29(35)37-27(33-25)19-6-2-4-8-23(19)31/h1-12,14-15H,13H2
InChIKeyFHIARGBSDNQGBL-UHFFFAOYSA-N
MW616.27 g/mol
LogP7.14
Rot. Bonds4

About 2-(2-bromophenyl)-6-[[2-(2-bromophenyl)-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one

2-(2-bromophenyl)-6-[[2-(2-bromophenyl)-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one (PubChem CID 4214551) has the molecular formula C29H16Br2N2O4 and a molecular weight of 616.27 g/mol. Its IUPAC name is 2-(2-bromophenyl)-6-[[2-(2-bromophenyl)-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-(2-bromophenyl)-6-[[2-(2-bromophenyl)-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one
PubChem CID4214551
Molecular FormulaC29H16Br2N2O4
Molecular Weight616.27 g/mol
Exact Mass613.95
IUPAC Name2-(2-bromophenyl)-6-[[2-(2-bromophenyl)-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2ccccc2Br)nc2ccc(Cc3ccc4nc(-c5ccccc5Br)oc(=O)c4c3)cc12
InChIInChI=1S/C29H16Br2N2O4/c30-22-7-3-1-5-18(22)26-32-24-11-9-16(14-20(24)28(34)36-26)13-17-10-12-25-21(15-17)29(35)37-27(33-25)19-6-2-4-8-23(19)31/h1-12,14-15H,13H2
InChIKeyFHIARGBSDNQGBL-UHFFFAOYSA-N
XLogP7.14
TPSA86.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.27
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-6-[[2-(2-bromophenyl)-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one?
The IUPAC name of 2-(2-bromophenyl)-6-[[2-(2-bromophenyl)-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one (CID 4214551) is 2-(2-bromophenyl)-6-[[2-(2-bromophenyl)-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-(2-bromophenyl)-6-[[2-(2-bromophenyl)-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one?
The canonical SMILES for 2-(2-bromophenyl)-6-[[2-(2-bromophenyl)-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one is O=c1oc(-c2ccccc2Br)nc2ccc(Cc3ccc4nc(-c5ccccc5Br)oc(=O)c4c3)cc12.
What is the InChIKey of 2-(2-bromophenyl)-6-[[2-(2-bromophenyl)-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one?
The InChIKey is FHIARGBSDNQGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16Br2N2O4/c30-22-7-3-1-5-18(22)26-32-24-11-9-16(14-20(24)28(34)36-26)13-17-10-12-25-21(15-17)29(35)37-27(33-25)19-6-2-4-8-23(19)31/h1-12,14-15H,13H2.
What are the key properties of 2-(2-bromophenyl)-6-[[2-(2-bromophenyl)-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one?
2-(2-bromophenyl)-6-[[2-(2-bromophenyl)-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one has a molecular weight of 616.27 g/mol, XLogP of 7.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-6-[[2-(2-bromophenyl)-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 4214551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).