4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[1-(2-nitrophenyl)triazol-4-yl]methyl]chromen-2-one

C27H16N4O8 — CID 134158916

IUPAC4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[1-(2-nitrophenyl)triazol-4-yl]methyl]chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C(c1cn(-c2ccccc2[N+](=O)[O-])nn1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C27H16N4O8/c32-24-14-7-1-5-11-19(14)38-26(34)22(24)21(23-25(33)15-8-2-6-12-20(15)39-27(23)35)16-13-30(29-28-16)17-9-3-4-10-18(17)31(36)37/h1-13,21,32-33H
InChIKeyVICOSXNOAJCHMS-UHFFFAOYSA-N
MW524.45 g/mol
LogP3.98
Rot. Bonds5

About 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[1-(2-nitrophenyl)triazol-4-yl]methyl]chromen-2-one

4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[1-(2-nitrophenyl)triazol-4-yl]methyl]chromen-2-one (PubChem CID 134158916) has the molecular formula C27H16N4O8 and a molecular weight of 524.45 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[1-(2-nitrophenyl)triazol-4-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[1-(2-nitrophenyl)triazol-4-yl]methyl]chromen-2-one
PubChem CID134158916
Molecular FormulaC27H16N4O8
Molecular Weight524.45 g/mol
Exact Mass524.10
IUPAC Name4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[1-(2-nitrophenyl)triazol-4-yl]methyl]chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C(c1cn(-c2ccccc2[N+](=O)[O-])nn1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C27H16N4O8/c32-24-14-7-1-5-11-19(14)38-26(34)22(24)21(23-25(33)15-8-2-6-12-20(15)39-27(23)35)16-13-30(29-28-16)17-9-3-4-10-18(17)31(36)37/h1-13,21,32-33H
InChIKeyVICOSXNOAJCHMS-UHFFFAOYSA-N
XLogP3.98
TPSA174.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.45
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[1-(2-nitrophenyl)triazol-4-yl]methyl]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(2-nitrophenyl)triazol-4-yl]propan-1-ol
CID 113482580
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(6-nitro-1,3-benzodioxol-5-yl)methyl]chromen-2-one
CID 54675815
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-pyridin-2-ylmethyl]chromen-2-one
CID 54682197
4-hydroxy-3-[(3-hydroxy-4-methoxy-5-nitrophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one
CID 54679257
4-(1-chloropropyl)-1-(2-nitrophenyl)triazole
CID 113482774
4-(diethoxymethyl)-1-(2-nitrophenyl)triazole
CID 66215222
6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-(2-nitrophenyl)methyl]-4-hydroxychromen-2-one
CID 90677238
3-[(2,6-dichlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 171352988
3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-nitrophenyl)methyl]-4-hydroxychromen-2-one
CID 141484113
3-[(3,4-dihydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 54695589
2-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-(4-nitrophenyl)butan-2-ylidene]amino]oxyacetic acid
CID 90195954
3-[(1S)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-phenylbutyl]-4-hydroxychromen-2-one
CID 54720338

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[1-(2-nitrophenyl)triazol-4-yl]methyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[1-(2-nitrophenyl)triazol-4-yl]methyl]chromen-2-one (CID 134158916) is 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[1-(2-nitrophenyl)triazol-4-yl]methyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[1-(2-nitrophenyl)triazol-4-yl]methyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[1-(2-nitrophenyl)triazol-4-yl]methyl]chromen-2-one is O=c1oc2ccccc2c(O)c1C(c1cn(-c2ccccc2[N+](=O)[O-])nn1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[1-(2-nitrophenyl)triazol-4-yl]methyl]chromen-2-one?
The InChIKey is VICOSXNOAJCHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N4O8/c32-24-14-7-1-5-11-19(14)38-26(34)22(24)21(23-25(33)15-8-2-6-12-20(15)39-27(23)35)16-13-30(29-28-16)17-9-3-4-10-18(17)31(36)37/h1-13,21,32-33H.
What are the key properties of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[1-(2-nitrophenyl)triazol-4-yl]methyl]chromen-2-one?
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[1-(2-nitrophenyl)triazol-4-yl]methyl]chromen-2-one has a molecular weight of 524.45 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[1-(2-nitrophenyl)triazol-4-yl]methyl]chromen-2-one is sourced from PubChem (CID 134158916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).