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

C33H20N4O8 — CID 3106708

IUPAC2-[2-(4-nitrophenyl)ethenyl]-6-[[2-[2-(4-nitrophenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one
SMILESO=c1oc(C=Cc2ccc([N+](=O)[O-])cc2)nc2ccc(Cc3ccc4nc(C=Cc5ccc([N+](=O)[O-])cc5)oc(=O)c4c3)cc12
InChIInChI=1S/C33H20N4O8/c38-32-26-18-22(5-13-28(26)34-30(44-32)15-7-20-1-9-24(10-2-20)36(40)41)17-23-6-14-29-27(19-23)33(39)45-31(35-29)16-8-21-3-11-25(12-4-21)37(42)43/h1-16,18-19H,17H2
InChIKeyXCRVUJANIPDKIH-UHFFFAOYSA-N
MW600.54 g/mol
LogP6.44
Rot. Bonds8

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

2-[2-(4-nitrophenyl)ethenyl]-6-[[2-[2-(4-nitrophenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one (PubChem CID 3106708) has the molecular formula C33H20N4O8 and a molecular weight of 600.54 g/mol. Its IUPAC name is 2-[2-(4-nitrophenyl)ethenyl]-6-[[2-[2-(4-nitrophenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[2-(4-nitrophenyl)ethenyl]-6-[[2-[2-(4-nitrophenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one
PubChem CID3106708
Molecular FormulaC33H20N4O8
Molecular Weight600.54 g/mol
Exact Mass600.13
IUPAC Name2-[2-(4-nitrophenyl)ethenyl]-6-[[2-[2-(4-nitrophenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one
SMILESO=c1oc(C=Cc2ccc([N+](=O)[O-])cc2)nc2ccc(Cc3ccc4nc(C=Cc5ccc([N+](=O)[O-])cc5)oc(=O)c4c3)cc12
InChIInChI=1S/C33H20N4O8/c38-32-26-18-22(5-13-28(26)34-30(44-32)15-7-20-1-9-24(10-2-20)36(40)41)17-23-6-14-29-27(19-23)33(39)45-31(35-29)16-8-21-3-11-25(12-4-21)37(42)43/h1-16,18-19H,17H2
InChIKeyXCRVUJANIPDKIH-UHFFFAOYSA-N
XLogP6.44
TPSA172.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.54
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-benzoxazole
CID 5377707
4-hydroxy-5-methyl-2-[2-(4-nitrophenyl)ethenyl]-1,3-oxazin-6-one
CID 137193275
[2-[2-(3-nitrophenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate
CID 2915188
6-iodo-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-4-one
CID 53329594
6-iodo-2-[(E)-2-(4-methylphenyl)ethenyl]-3,1-benzoxazin-4-one
CID 53329596
6-nitro-2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-quinazolin-4-one
CID 135441720
4-chloro-6-methoxy-2-[(E)-2-(4-nitrophenyl)ethenyl]quinoline
CID 125496720
[2-[2-(4-formylphenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate
CID 626222
2-[2-(3,4-dimethoxyphenyl)ethenyl]-6-methoxy-3,1-benzoxazin-4-one
CID 54292298
2-[(E)-2-naphthalen-1-ylethenyl]-5-nitro-1,3-benzoxazole
CID 8832196
methyl 4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]benzoate
CID 8832258
2,6-dimethyl-4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]phenol
CID 135689520

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-nitrophenyl)ethenyl]-6-[[2-[2-(4-nitrophenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one?
The IUPAC name of 2-[2-(4-nitrophenyl)ethenyl]-6-[[2-[2-(4-nitrophenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one (CID 3106708) is 2-[2-(4-nitrophenyl)ethenyl]-6-[[2-[2-(4-nitrophenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[2-(4-nitrophenyl)ethenyl]-6-[[2-[2-(4-nitrophenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[2-(4-nitrophenyl)ethenyl]-6-[[2-[2-(4-nitrophenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one is O=c1oc(C=Cc2ccc([N+](=O)[O-])cc2)nc2ccc(Cc3ccc4nc(C=Cc5ccc([N+](=O)[O-])cc5)oc(=O)c4c3)cc12.
What is the InChIKey of 2-[2-(4-nitrophenyl)ethenyl]-6-[[2-[2-(4-nitrophenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one?
The InChIKey is XCRVUJANIPDKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20N4O8/c38-32-26-18-22(5-13-28(26)34-30(44-32)15-7-20-1-9-24(10-2-20)36(40)41)17-23-6-14-29-27(19-23)33(39)45-31(35-29)16-8-21-3-11-25(12-4-21)37(42)43/h1-16,18-19H,17H2.
What are the key properties of 2-[2-(4-nitrophenyl)ethenyl]-6-[[2-[2-(4-nitrophenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one?
2-[2-(4-nitrophenyl)ethenyl]-6-[[2-[2-(4-nitrophenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one has a molecular weight of 600.54 g/mol, XLogP of 6.44, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-nitrophenyl)ethenyl]-6-[[2-[2-(4-nitrophenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 3106708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).