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

C23H14N2O4 — CID 163715161

IUPAC2-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]methyl]-3,1-benzoxazin-4-one
SMILESO=c1oc(Cc2cccc(-c3nc4ccccc4c(=O)o3)c2)nc2ccccc12
InChIInChI=1S/C23H14N2O4/c26-22-16-8-1-3-10-18(16)24-20(28-22)13-14-6-5-7-15(12-14)21-25-19-11-4-2-9-17(19)23(27)29-21/h1-12H,13H2
InChIKeyKMRWBFROQCKNCQ-UHFFFAOYSA-N
MW382.38 g/mol
LogP3.95
Rot. Bonds3

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

2-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]methyl]-3,1-benzoxazin-4-one (PubChem CID 163715161) has the molecular formula C23H14N2O4 and a molecular weight of 382.38 g/mol. Its IUPAC name is 2-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]methyl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]methyl]-3,1-benzoxazin-4-one
PubChem CID163715161
Molecular FormulaC23H14N2O4
Molecular Weight382.38 g/mol
Exact Mass382.10
IUPAC Name2-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]methyl]-3,1-benzoxazin-4-one
SMILESO=c1oc(Cc2cccc(-c3nc4ccccc4c(=O)o3)c2)nc2ccccc12
InChIInChI=1S/C23H14N2O4/c26-22-16-8-1-3-10-18(16)24-20(28-22)13-14-6-5-7-15(12-14)21-25-19-11-4-2-9-17(19)23(27)29-21/h1-12H,13H2
InChIKeyKMRWBFROQCKNCQ-UHFFFAOYSA-N
XLogP3.95
TPSA86.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]methyl]-3,1-benzoxazin-4-one with MolForge

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Related Compounds

2,2'-(1,4-Phenylene)bis(3,1-benzoxazin-4-one)
CID 3098422
6-Methyl-2-phenyl-4H-3,1-benzoxazin-4-one
CID 784738
Acetanthranil
CID 68236
2-(3-nitrophenyl)-4H-3,1-benzoxazin-4-one
CID 294660
2-Phenyl-3,1-benzoxazin-4-one
CID 13926
2-(2-Iodo-phenyl)-benzo[d][1,3]oxazin-4-one
CID 296008
2-(2-Nitrophenyl)-3,1-benzoxazin-4-one
CID 347675
2-p-Tolyl-benzo[d][1,3]oxazin-4-one
CID 292612
2-(2-Tolyl)-4H-3,1-benzoxazin-4-one
CID 810910
2-(4-fluorophenyl)-4H-3,1-benzoxazin-4-one
CID 708482
2-(3-Tolyl)-4H-3,1-benzoxazin-4-one
CID 708712
2-(3-Methyl-4-nitrophenyl)-4H-3,1-benzoxazin-4-one
CID 739263

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]methyl]-3,1-benzoxazin-4-one?
The IUPAC name of 2-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]methyl]-3,1-benzoxazin-4-one (CID 163715161) is 2-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]methyl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]methyl]-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]methyl]-3,1-benzoxazin-4-one is O=c1oc(Cc2cccc(-c3nc4ccccc4c(=O)o3)c2)nc2ccccc12.
What is the InChIKey of 2-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]methyl]-3,1-benzoxazin-4-one?
The InChIKey is KMRWBFROQCKNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N2O4/c26-22-16-8-1-3-10-18(16)24-20(28-22)13-14-6-5-7-15(12-14)21-25-19-11-4-2-9-17(19)23(27)29-21/h1-12H,13H2.
What are the key properties of 2-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]methyl]-3,1-benzoxazin-4-one?
2-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]methyl]-3,1-benzoxazin-4-one has a molecular weight of 382.38 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]methyl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 163715161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).