4-hydroxy-3-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)-(3-nitrophenyl)methyl]-1H-quinolin-2-one

C25H17N3O6 — CID 54704875

IUPAC4-hydroxy-3-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)-(3-nitrophenyl)methyl]-1H-quinolin-2-one
SMILESO=c1[nH]c2ccccc2c(O)c1C(c1cccc([N+](=O)[O-])c1)c1c(O)c2ccccc2[nH]c1=O
InChIInChI=1S/C25H17N3O6/c29-22-15-8-1-3-10-17(15)26-24(31)20(22)19(13-6-5-7-14(12-13)28(33)34)21-23(30)16-9-2-4-11-18(16)27-25(21)32/h1-12,19H,(H2,26,29,31)(H2,27,30,32)
InChIKeyMUSYENVMJMAGBD-UHFFFAOYSA-N
MW455.43 g/mol
LogP3.87
Rot. Bonds4

About 4-hydroxy-3-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)-(3-nitrophenyl)methyl]-1H-quinolin-2-one

4-hydroxy-3-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)-(3-nitrophenyl)methyl]-1H-quinolin-2-one (PubChem CID 54704875) has the molecular formula C25H17N3O6 and a molecular weight of 455.43 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)-(3-nitrophenyl)methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)-(3-nitrophenyl)methyl]-1H-quinolin-2-one
PubChem CID54704875
Molecular FormulaC25H17N3O6
Molecular Weight455.43 g/mol
Exact Mass455.11
IUPAC Name4-hydroxy-3-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)-(3-nitrophenyl)methyl]-1H-quinolin-2-one
SMILESO=c1[nH]c2ccccc2c(O)c1C(c1cccc([N+](=O)[O-])c1)c1c(O)c2ccccc2[nH]c1=O
InChIInChI=1S/C25H17N3O6/c29-22-15-8-1-3-10-17(15)26-24(31)20(22)19(13-6-5-7-14(12-13)28(33)34)21-23(30)16-9-2-4-11-18(16)27-25(21)32/h1-12,19H,(H2,26,29,31)(H2,27,30,32)
InChIKeyMUSYENVMJMAGBD-UHFFFAOYSA-N
XLogP3.87
TPSA149.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

3-(3-amino-5-nitro-1H-isoindol-1-yl)-4-hydroxy-1H-quinolin-2-one
CID 102225842
2-[2-(9H-carbazol-2-yloxy)ethylamino]-1-(3-nitrophenyl)ethanol
CID 18615237
5-(4-methylphenyl)-4-[[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]-1,2-dihydropyrazol-3-one
CID 126375898
(2R)-2-azaniumyl-2-(3-nitrophenyl)acetate
CID 7128416
4-hydroxy-3,6-dinitro-1H-quinolin-2-one
CID 54696471
4-hydroxy-3-(2-nitrophenyl)sulfanyl-1H-quinolin-2-one
CID 54705774
(S)-(3-nitrophenyl)-phenylmethanol
CID 15984760
N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 24674767
(3R)-3-azaniumyl-3-(3-nitrophenyl)propanoate
CID 6924446
2-[(1R)-1-[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one
CID 136794261
3-[(3-hydroxy-2-methylphenyl)-(3-nitrophenyl)methyl]-2-methylphenol
CID 139892181
2-hydroxy-2-(3-nitrophenyl)acetate
CID 19968019

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)-(3-nitrophenyl)methyl]-1H-quinolin-2-one?
The IUPAC name of 4-hydroxy-3-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)-(3-nitrophenyl)methyl]-1H-quinolin-2-one (CID 54704875) is 4-hydroxy-3-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)-(3-nitrophenyl)methyl]-1H-quinolin-2-one.
What is the SMILES notation for 4-hydroxy-3-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)-(3-nitrophenyl)methyl]-1H-quinolin-2-one?
The canonical SMILES for 4-hydroxy-3-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)-(3-nitrophenyl)methyl]-1H-quinolin-2-one is O=c1[nH]c2ccccc2c(O)c1C(c1cccc([N+](=O)[O-])c1)c1c(O)c2ccccc2[nH]c1=O.
What is the InChIKey of 4-hydroxy-3-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)-(3-nitrophenyl)methyl]-1H-quinolin-2-one?
The InChIKey is MUSYENVMJMAGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O6/c29-22-15-8-1-3-10-17(15)26-24(31)20(22)19(13-6-5-7-14(12-13)28(33)34)21-23(30)16-9-2-4-11-18(16)27-25(21)32/h1-12,19H,(H2,26,29,31)(H2,27,30,32).
What are the key properties of 4-hydroxy-3-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)-(3-nitrophenyl)methyl]-1H-quinolin-2-one?
4-hydroxy-3-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)-(3-nitrophenyl)methyl]-1H-quinolin-2-one has a molecular weight of 455.43 g/mol, XLogP of 3.87, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)-(3-nitrophenyl)methyl]-1H-quinolin-2-one is sourced from PubChem (CID 54704875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).