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

C22H15NO5 — CID 155554465

IUPAC7-methoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one
SMILESCOc1cccc2c1ccc1c(/C=C/c3ccc([N+](=O)[O-])cc3)cc(=O)oc12
InChIInChI=1S/C22H15NO5/c1-27-20-4-2-3-19-18(20)12-11-17-15(13-21(24)28-22(17)19)8-5-14-6-9-16(10-7-14)23(25)26/h2-13H,1H3/b8-5+
InChIKeyAACBVKMYDLRZGC-VMPITWQZSA-N
MW373.36 g/mol
LogP5.03
Rot. Bonds4

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

7-methoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one (PubChem CID 155554465) has the molecular formula C22H15NO5 and a molecular weight of 373.36 g/mol. Its IUPAC name is 7-methoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one.

Molecular Properties

Compound Name7-methoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one
PubChem CID155554465
Molecular FormulaC22H15NO5
Molecular Weight373.36 g/mol
Exact Mass373.10
IUPAC Name7-methoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one
SMILESCOc1cccc2c1ccc1c(/C=C/c3ccc([N+](=O)[O-])cc3)cc(=O)oc12
InChIInChI=1S/C22H15NO5/c1-27-20-4-2-3-19-18(20)12-11-17-15(13-21(24)28-22(17)19)8-5-14-6-9-16(10-7-14)23(25)26/h2-13H,1H3/b8-5+
InChIKeyAACBVKMYDLRZGC-VMPITWQZSA-N
XLogP5.03
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.36
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 7-methoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one?
The IUPAC name of 7-methoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one (CID 155554465) is 7-methoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one.
What is the SMILES notation for 7-methoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one?
The canonical SMILES for 7-methoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one is COc1cccc2c1ccc1c(/C=C/c3ccc([N+](=O)[O-])cc3)cc(=O)oc12.
What is the InChIKey of 7-methoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one?
The InChIKey is AACBVKMYDLRZGC-VMPITWQZSA-N. The full InChI is InChI=1S/C22H15NO5/c1-27-20-4-2-3-19-18(20)12-11-17-15(13-21(24)28-22(17)19)8-5-14-6-9-16(10-7-14)23(25)26/h2-13H,1H3/b8-5+.
What are the key properties of 7-methoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one?
7-methoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one has a molecular weight of 373.36 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one is sourced from PubChem (CID 155554465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).