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

C25H15NO8 — CID 54676522

IUPAC4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-nitrophenyl)methyl]chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C25H15NO8/c27-22-15-5-1-3-7-17(15)33-24(29)20(22)19(13-9-11-14(12-10-13)26(31)32)21-23(28)16-6-2-4-8-18(16)34-25(21)30/h1-12,19,27-28H
InChIKeyOGZSNWHXIZDTOX-UHFFFAOYSA-N
MW457.39 g/mol
LogP4.40
Rot. Bonds4

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

4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-nitrophenyl)methyl]chromen-2-one (PubChem CID 54676522) has the molecular formula C25H15NO8 and a molecular weight of 457.39 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-nitrophenyl)methyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-nitrophenyl)methyl]chromen-2-one
PubChem CID54676522
Molecular FormulaC25H15NO8
Molecular Weight457.39 g/mol
Exact Mass457.08
IUPAC Name4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-nitrophenyl)methyl]chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C25H15NO8/c27-22-15-5-1-3-7-17(15)33-24(29)20(22)19(13-9-11-14(12-10-13)26(31)32)21-23(28)16-6-2-4-8-18(16)34-25(21)30/h1-12,19,27-28H
InChIKeyOGZSNWHXIZDTOX-UHFFFAOYSA-N
XLogP4.40
TPSA144.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.39
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-nitrophenyl)methyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-nitrophenyl)methyl]chromen-2-one (CID 54676522) is 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-nitrophenyl)methyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-nitrophenyl)methyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-nitrophenyl)methyl]chromen-2-one is O=c1oc2ccccc2c(O)c1C(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-nitrophenyl)methyl]chromen-2-one?
The InChIKey is OGZSNWHXIZDTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15NO8/c27-22-15-5-1-3-7-17(15)33-24(29)20(22)19(13-9-11-14(12-10-13)26(31)32)21-23(28)16-6-2-4-8-18(16)34-25(21)30/h1-12,19,27-28H.
What are the key properties of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-nitrophenyl)methyl]chromen-2-one?
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-nitrophenyl)methyl]chromen-2-one has a molecular weight of 457.39 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-nitrophenyl)methyl]chromen-2-one is sourced from PubChem (CID 54676522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).