2-[3-[(4-nitrophenyl)methoxy]phenyl]chromen-4-one

C22H15NO5 — CID 118987385

IUPAC2-[3-[(4-nitrophenyl)methoxy]phenyl]chromen-4-one
SMILESO=c1cc(-c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)oc2ccccc12
InChIInChI=1S/C22H15NO5/c24-20-13-22(28-21-7-2-1-6-19(20)21)16-4-3-5-18(12-16)27-14-15-8-10-17(11-9-15)23(25)26/h1-13H,14H2
InChIKeyAEHUUHKFZVPTGY-UHFFFAOYSA-N
MW373.36 g/mol
LogP4.95
Rot. Bonds5

About 2-[3-[(4-nitrophenyl)methoxy]phenyl]chromen-4-one

2-[3-[(4-nitrophenyl)methoxy]phenyl]chromen-4-one (PubChem CID 118987385) has the molecular formula C22H15NO5 and a molecular weight of 373.36 g/mol. Its IUPAC name is 2-[3-[(4-nitrophenyl)methoxy]phenyl]chromen-4-one.

Molecular Properties

Compound Name2-[3-[(4-nitrophenyl)methoxy]phenyl]chromen-4-one
PubChem CID118987385
Molecular FormulaC22H15NO5
Molecular Weight373.36 g/mol
Exact Mass373.10
IUPAC Name2-[3-[(4-nitrophenyl)methoxy]phenyl]chromen-4-one
SMILESO=c1cc(-c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)oc2ccccc12
InChIInChI=1S/C22H15NO5/c24-20-13-22(28-21-7-2-1-6-19(20)21)16-4-3-5-18(12-16)27-14-15-8-10-17(11-9-15)23(25)26/h1-13H,14H2
InChIKeyAEHUUHKFZVPTGY-UHFFFAOYSA-N
XLogP4.95
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-nitrophenyl)methoxy]phenyl]chromen-4-one?
The IUPAC name of 2-[3-[(4-nitrophenyl)methoxy]phenyl]chromen-4-one (CID 118987385) is 2-[3-[(4-nitrophenyl)methoxy]phenyl]chromen-4-one.
What is the SMILES notation for 2-[3-[(4-nitrophenyl)methoxy]phenyl]chromen-4-one?
The canonical SMILES for 2-[3-[(4-nitrophenyl)methoxy]phenyl]chromen-4-one is O=c1cc(-c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)oc2ccccc12.
What is the InChIKey of 2-[3-[(4-nitrophenyl)methoxy]phenyl]chromen-4-one?
The InChIKey is AEHUUHKFZVPTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO5/c24-20-13-22(28-21-7-2-1-6-19(20)21)16-4-3-5-18(12-16)27-14-15-8-10-17(11-9-15)23(25)26/h1-13H,14H2.
What are the key properties of 2-[3-[(4-nitrophenyl)methoxy]phenyl]chromen-4-one?
2-[3-[(4-nitrophenyl)methoxy]phenyl]chromen-4-one has a molecular weight of 373.36 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-nitrophenyl)methoxy]phenyl]chromen-4-one is sourced from PubChem (CID 118987385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).