4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one

C25H15NO9 — CID 54738885

IUPAC4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C(c1cc([N+](=O)[O-])ccc1O)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C25H15NO9/c27-16-10-9-12(26(32)33)11-15(16)19(20-22(28)13-5-1-3-7-17(13)34-24(20)30)21-23(29)14-6-2-4-8-18(14)35-25(21)31/h1-11,19,27-29H
InChIKeyZFYAQCFDZHJAFS-UHFFFAOYSA-N
MW473.39 g/mol
LogP4.10
Rot. Bonds4

About 4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one

4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one (PubChem CID 54738885) has the molecular formula C25H15NO9 and a molecular weight of 473.39 g/mol. Its IUPAC name is 4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one
PubChem CID54738885
Molecular FormulaC25H15NO9
Molecular Weight473.39 g/mol
Exact Mass473.07
IUPAC Name4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C(c1cc([N+](=O)[O-])ccc1O)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C25H15NO9/c27-16-10-9-12(26(32)33)11-15(16)19(20-22(28)13-5-1-3-7-17(13)34-24(20)30)21-23(29)14-6-2-4-8-18(14)35-25(21)31/h1-11,19,27-29H
InChIKeyZFYAQCFDZHJAFS-UHFFFAOYSA-N
XLogP4.10
TPSA164.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.39
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[(2-hydroxy-5-nitrophenyl)-(4-hydroxy-2-oxochromen-3-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

Acenocoumarol
CID 54676537
(R)-Acenocoumarol
CID 54699177
3,3'-((4-nitrophenyl)methylene)bis(4-hydroxy-2H-chromen-2-one)
CID 54676522
(4-Hydroxy-2-methyl-6-nitro-chroman-4-yl)-acetic acid
CID 13850062
Nitrofarin
CID 54682134
2H-1-Benzopyran-2-one, 4-(acetyloxy)-3-(1-(4-nitrophenyl)-3-oxobutyl)-
CID 2825815
4-hydroxy-3-[(4-hydroxy-2-oxo-2H-chromen-3-yl)(3-nitrophenyl)methyl]-2H-chromen-2-one
CID 54680880
Ethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoate
CID 1296035
(4-Hydroxy-2,2-dimethyl-6-nitro-chroman-4-yl)-acetic acid
CID 14773441
4-hydroxy-3-[1-(2-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one
CID 54677754
Ethyl 2-[(4-hydroxy-2-oxo-2H-chromen-3-yl)(3-nitrophenyl)methyl]-3-oxobutanoate
CID 54681907
Dicoumarol derivative, 8
CID 54734093

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one (CID 54738885) is 4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one is O=c1oc2ccccc2c(O)c1C(c1cc([N+](=O)[O-])ccc1O)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one?
The InChIKey is ZFYAQCFDZHJAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15NO9/c27-16-10-9-12(26(32)33)11-15(16)19(20-22(28)13-5-1-3-7-17(13)34-24(20)30)21-23(29)14-6-2-4-8-18(14)35-25(21)31/h1-11,19,27-29H.
What are the key properties of 4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one?
4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one has a molecular weight of 473.39 g/mol, XLogP of 4.10, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one is sourced from PubChem (CID 54738885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).