bis[2-(4-hydroxy-3-methoxy-5-nitrophenyl)-4-pyridinyl]methanone

C25H18N4O9 — CID 154492617

IUPACbis[2-(4-hydroxy-3-methoxy-5-nitrophenyl)-4-pyridinyl]methanone
SMILESCOc1cc(-c2cc(C(=O)c3ccnc(-c4cc(OC)c(O)c([N+](=O)[O-])c4)c3)ccn2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C25H18N4O9/c1-37-21-11-15(9-19(24(21)31)28(33)34)17-7-13(3-5-26-17)23(30)14-4-6-27-18(8-14)16-10-20(29(35)36)25(32)22(12-16)38-2/h3-12,31-32H,1-2H3
InChIKeyLVRHPGGRVXTXPR-UHFFFAOYSA-N
MW518.44 g/mol
LogP4.29
Rot. Bonds8

About bis[2-(4-hydroxy-3-methoxy-5-nitrophenyl)-4-pyridinyl]methanone

bis[2-(4-hydroxy-3-methoxy-5-nitrophenyl)-4-pyridinyl]methanone (PubChem CID 154492617) has the molecular formula C25H18N4O9 and a molecular weight of 518.44 g/mol. Its IUPAC name is bis[2-(4-hydroxy-3-methoxy-5-nitrophenyl)-4-pyridinyl]methanone.

Molecular Properties

Compound Namebis[2-(4-hydroxy-3-methoxy-5-nitrophenyl)-4-pyridinyl]methanone
PubChem CID154492617
Molecular FormulaC25H18N4O9
Molecular Weight518.44 g/mol
Exact Mass518.11
IUPAC Namebis[2-(4-hydroxy-3-methoxy-5-nitrophenyl)-4-pyridinyl]methanone
SMILESCOc1cc(-c2cc(C(=O)c3ccnc(-c4cc(OC)c(O)c([N+](=O)[O-])c4)c3)ccn2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C25H18N4O9/c1-37-21-11-15(9-19(24(21)31)28(33)34)17-7-13(3-5-26-17)23(30)14-4-6-27-18(8-14)16-10-20(29(35)36)25(32)22(12-16)38-2/h3-12,31-32H,1-2H3
InChIKeyLVRHPGGRVXTXPR-UHFFFAOYSA-N
XLogP4.29
TPSA188.05 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.44
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-(3,4,5-trimethoxyphenyl)pyridine-4-carboxylate
CID 22938063
2-methoxy-6-nitro-4-quinoxalin-2-ylphenol
CID 135665324
(4-hydroxy-3-methoxy-5-nitrophenyl)-(4-methylphenyl)methanone;(4-hydroxy-3-methoxyphenyl)-(4-methylphenyl)methanone
CID 158639636
4-(4-aminophenyl)-2-methoxy-6-nitrophenol
CID 116987628
(4-hydroxy-3-methoxy-5-nitrophenyl)-(2-methylphenyl)methanone
CID 21458993
bis[2-(3-nitrophenyl)-4-pyridinyl]methanone
CID 141011336
1-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-2-phenylpropan-1-one
CID 11045278
(2-chlorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone;(3-nitrophenyl)-phenylmethanone
CID 159253921
2-(4-hydroxy-3-methoxy-5-nitrobenzoyl)benzonitrile
CID 21459123
propan-2-yl 2-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxoacetate
CID 21458955
4-fluoro-2-methoxy-6-nitrophenol
CID 134392027
methyl 4-chloro-3-methoxy-5-nitrobenzoate;methyl 4-hydroxy-3-methoxy-5-nitrobenzoate
CID 159789127

Frequently Asked Questions

What is the IUPAC name of bis[2-(4-hydroxy-3-methoxy-5-nitrophenyl)-4-pyridinyl]methanone?
The IUPAC name of bis[2-(4-hydroxy-3-methoxy-5-nitrophenyl)-4-pyridinyl]methanone (CID 154492617) is bis[2-(4-hydroxy-3-methoxy-5-nitrophenyl)-4-pyridinyl]methanone.
What is the SMILES notation for bis[2-(4-hydroxy-3-methoxy-5-nitrophenyl)-4-pyridinyl]methanone?
The canonical SMILES for bis[2-(4-hydroxy-3-methoxy-5-nitrophenyl)-4-pyridinyl]methanone is COc1cc(-c2cc(C(=O)c3ccnc(-c4cc(OC)c(O)c([N+](=O)[O-])c4)c3)ccn2)cc([N+](=O)[O-])c1O.
What is the InChIKey of bis[2-(4-hydroxy-3-methoxy-5-nitrophenyl)-4-pyridinyl]methanone?
The InChIKey is LVRHPGGRVXTXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O9/c1-37-21-11-15(9-19(24(21)31)28(33)34)17-7-13(3-5-26-17)23(30)14-4-6-27-18(8-14)16-10-20(29(35)36)25(32)22(12-16)38-2/h3-12,31-32H,1-2H3.
What are the key properties of bis[2-(4-hydroxy-3-methoxy-5-nitrophenyl)-4-pyridinyl]methanone?
bis[2-(4-hydroxy-3-methoxy-5-nitrophenyl)-4-pyridinyl]methanone has a molecular weight of 518.44 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(4-hydroxy-3-methoxy-5-nitrophenyl)-4-pyridinyl]methanone is sourced from PubChem (CID 154492617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).