7-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one

C22H15NO4 — CID 155514277

IUPAC7-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one
SMILESCc1cccc2c1ccc1c(/C=C/c3ccc([N+](=O)[O-])cc3)cc(=O)oc12
InChIInChI=1S/C22H15NO4/c1-14-3-2-4-20-18(14)11-12-19-16(13-21(24)27-22(19)20)8-5-15-6-9-17(10-7-15)23(25)26/h2-13H,1H3/b8-5+
InChIKeyZSCSNTAJQARLST-VMPITWQZSA-N
MW357.37 g/mol
LogP5.33
Rot. Bonds3

About 7-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one

7-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one (PubChem CID 155514277) has the molecular formula C22H15NO4 and a molecular weight of 357.37 g/mol. Its IUPAC name is 7-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one.

Molecular Properties

Compound Name7-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one
PubChem CID155514277
Molecular FormulaC22H15NO4
Molecular Weight357.37 g/mol
Exact Mass357.10
IUPAC Name7-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one
SMILESCc1cccc2c1ccc1c(/C=C/c3ccc([N+](=O)[O-])cc3)cc(=O)oc12
InChIInChI=1S/C22H15NO4/c1-14-3-2-4-20-18(14)11-12-19-16(13-21(24)27-22(19)20)8-5-15-6-9-17(10-7-15)23(25)26/h2-13H,1H3/b8-5+
InChIKeyZSCSNTAJQARLST-VMPITWQZSA-N
XLogP5.33
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.37
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]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

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one?
The IUPAC name of 7-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one (CID 155514277) is 7-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one.
What is the SMILES notation for 7-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one?
The canonical SMILES for 7-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one is Cc1cccc2c1ccc1c(/C=C/c3ccc([N+](=O)[O-])cc3)cc(=O)oc12.
What is the InChIKey of 7-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one?
The InChIKey is ZSCSNTAJQARLST-VMPITWQZSA-N. The full InChI is InChI=1S/C22H15NO4/c1-14-3-2-4-20-18(14)11-12-19-16(13-21(24)27-22(19)20)8-5-15-6-9-17(10-7-15)23(25)26/h2-13H,1H3/b8-5+.
What are the key properties of 7-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one?
7-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one has a molecular weight of 357.37 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one is sourced from PubChem (CID 155514277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).