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

C21H13NO4 — CID 155558920

IUPAC4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one
SMILESO=c1cc(/C=C/c2ccc([N+](=O)[O-])cc2)c2ccc3ccccc3c2o1
InChIInChI=1S/C21H13NO4/c23-20-13-16(8-5-14-6-10-17(11-7-14)22(24)25)19-12-9-15-3-1-2-4-18(15)21(19)26-20/h1-13H/b8-5+
InChIKeyQFCRAGHZOYALQF-VMPITWQZSA-N
MW343.34 g/mol
LogP5.02
Rot. Bonds3

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

4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one (PubChem CID 155558920) has the molecular formula C21H13NO4 and a molecular weight of 343.34 g/mol. Its IUPAC name is 4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one.

Molecular Properties

Compound Name4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one
PubChem CID155558920
Molecular FormulaC21H13NO4
Molecular Weight343.34 g/mol
Exact Mass343.08
IUPAC Name4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one
SMILESO=c1cc(/C=C/c2ccc([N+](=O)[O-])cc2)c2ccc3ccccc3c2o1
InChIInChI=1S/C21H13NO4/c23-20-13-16(8-5-14-6-10-17(11-7-14)22(24)25)19-12-9-15-3-1-2-4-18(15)21(19)26-20/h1-13H/b8-5+
InChIKeyQFCRAGHZOYALQF-VMPITWQZSA-N
XLogP5.02
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.34
LogP ≤ 55.02
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one?
The IUPAC name of 4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one (CID 155558920) is 4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one.
What is the SMILES notation for 4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one?
The canonical SMILES for 4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one is O=c1cc(/C=C/c2ccc([N+](=O)[O-])cc2)c2ccc3ccccc3c2o1.
What is the InChIKey of 4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one?
The InChIKey is QFCRAGHZOYALQF-VMPITWQZSA-N. The full InChI is InChI=1S/C21H13NO4/c23-20-13-16(8-5-14-6-10-17(11-7-14)22(24)25)19-12-9-15-3-1-2-4-18(15)21(19)26-20/h1-13H/b8-5+.
What are the key properties of 4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one?
4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one has a molecular weight of 343.34 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one is sourced from PubChem (CID 155558920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).