5,6,7,8-tetramethoxy-2-(4-methoxy-3-nitrophenyl)chromen-4-one

C20H19NO9 — CID 44583489

IUPAC5,6,7,8-tetramethoxy-2-(4-methoxy-3-nitrophenyl)chromen-4-one
SMILESCOc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H19NO9/c1-25-13-7-6-10(8-11(13)21(23)24)14-9-12(22)15-16(26-2)18(27-3)20(29-5)19(28-4)17(15)30-14/h6-9H,1-5H3
InChIKeyXNYZHBIVYLEBMS-UHFFFAOYSA-N
MW417.37 g/mol
LogP3.41
Rot. Bonds7

About 5,6,7,8-tetramethoxy-2-(4-methoxy-3-nitrophenyl)chromen-4-one

5,6,7,8-tetramethoxy-2-(4-methoxy-3-nitrophenyl)chromen-4-one (PubChem CID 44583489) has the molecular formula C20H19NO9 and a molecular weight of 417.37 g/mol. Its IUPAC name is 5,6,7,8-tetramethoxy-2-(4-methoxy-3-nitrophenyl)chromen-4-one.

Molecular Properties

Compound Name5,6,7,8-tetramethoxy-2-(4-methoxy-3-nitrophenyl)chromen-4-one
PubChem CID44583489
Molecular FormulaC20H19NO9
Molecular Weight417.37 g/mol
Exact Mass417.11
IUPAC Name5,6,7,8-tetramethoxy-2-(4-methoxy-3-nitrophenyl)chromen-4-one
SMILESCOc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H19NO9/c1-25-13-7-6-10(8-11(13)21(23)24)14-9-12(22)15-16(26-2)18(27-3)20(29-5)19(28-4)17(15)30-14/h6-9H,1-5H3
InChIKeyXNYZHBIVYLEBMS-UHFFFAOYSA-N
XLogP3.41
TPSA119.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.37
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-methoxy-5-(5,6,7,8-tetramethoxy-4-oxochromen-2-yl)benzenesulfonamide
CID 141103624
5,6,7,8-tetramethoxy-2-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)chromen-4-one
CID 141103639
2-(3,4-dimethoxyphenyl)-6,7,8-trimethoxychromen-4-one
CID 44584772
3-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-2H-furan-5-one
CID 11850777
2-(4-methoxy-3-nitrophenyl)-5-phenyl-1,3,4-oxadiazole
CID 17359287
2-(4-chlorophenyl)-5,7,8-trimethoxychromen-4-one
CID 86239579
8-(3,4-dimethoxyphenyl)-5,6-dimethoxy-2,2-dimethyl-3,4-dihydropyrano[2,3-f]chromen-10-one
CID 163059713
2-(4-methoxy-3-nitrophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 17171729
N-ethyl-1-[5-(4-methoxy-3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine
CID 65181398
7-(hydroxymethyl)-5,8-dimethoxy-2-(4-methylphenyl)chromen-4-one
CID 158483004
7-hydroxy-8-methoxy-4-oxo-2-phenylchromen-5-olate
CID 86289529
2-(3,4-dimethoxyphenyl)-5,7,8-trihydroxychromen-4-one
CID 71403910

Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetramethoxy-2-(4-methoxy-3-nitrophenyl)chromen-4-one?
The IUPAC name of 5,6,7,8-tetramethoxy-2-(4-methoxy-3-nitrophenyl)chromen-4-one (CID 44583489) is 5,6,7,8-tetramethoxy-2-(4-methoxy-3-nitrophenyl)chromen-4-one.
What is the SMILES notation for 5,6,7,8-tetramethoxy-2-(4-methoxy-3-nitrophenyl)chromen-4-one?
The canonical SMILES for 5,6,7,8-tetramethoxy-2-(4-methoxy-3-nitrophenyl)chromen-4-one is COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1[N+](=O)[O-].
What is the InChIKey of 5,6,7,8-tetramethoxy-2-(4-methoxy-3-nitrophenyl)chromen-4-one?
The InChIKey is XNYZHBIVYLEBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO9/c1-25-13-7-6-10(8-11(13)21(23)24)14-9-12(22)15-16(26-2)18(27-3)20(29-5)19(28-4)17(15)30-14/h6-9H,1-5H3.
What are the key properties of 5,6,7,8-tetramethoxy-2-(4-methoxy-3-nitrophenyl)chromen-4-one?
5,6,7,8-tetramethoxy-2-(4-methoxy-3-nitrophenyl)chromen-4-one has a molecular weight of 417.37 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetramethoxy-2-(4-methoxy-3-nitrophenyl)chromen-4-one is sourced from PubChem (CID 44583489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).