4-(2-nitrobenzoyl)-2-[(E)-2-(4-nitrophenyl)ethenyl]benzaldehyde

C22H14N2O6 — CID 173269336

IUPAC4-(2-nitrobenzoyl)-2-[(E)-2-(4-nitrophenyl)ethenyl]benzaldehyde
SMILESO=Cc1ccc(C(=O)c2ccccc2[N+](=O)[O-])cc1/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H14N2O6/c25-14-18-10-9-17(22(26)20-3-1-2-4-21(20)24(29)30)13-16(18)8-5-15-6-11-19(12-7-15)23(27)28/h1-14H/b8-5+
InChIKeyOIKGYDRJFDYWNW-VMPITWQZSA-N
MW402.36 g/mol
LogP4.72
Rot. Bonds7

About 4-(2-nitrobenzoyl)-2-[(E)-2-(4-nitrophenyl)ethenyl]benzaldehyde

4-(2-nitrobenzoyl)-2-[(E)-2-(4-nitrophenyl)ethenyl]benzaldehyde (PubChem CID 173269336) has the molecular formula C22H14N2O6 and a molecular weight of 402.36 g/mol. Its IUPAC name is 4-(2-nitrobenzoyl)-2-[(E)-2-(4-nitrophenyl)ethenyl]benzaldehyde.

Molecular Properties

Compound Name4-(2-nitrobenzoyl)-2-[(E)-2-(4-nitrophenyl)ethenyl]benzaldehyde
PubChem CID173269336
Molecular FormulaC22H14N2O6
Molecular Weight402.36 g/mol
Exact Mass402.09
IUPAC Name4-(2-nitrobenzoyl)-2-[(E)-2-(4-nitrophenyl)ethenyl]benzaldehyde
SMILESO=Cc1ccc(C(=O)c2ccccc2[N+](=O)[O-])cc1/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H14N2O6/c25-14-18-10-9-17(22(26)20-3-1-2-4-21(20)24(29)30)13-16(18)8-5-15-6-11-19(12-7-15)23(27)28/h1-14H/b8-5+
InChIKeyOIKGYDRJFDYWNW-VMPITWQZSA-N
XLogP4.72
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-nitrobenzoyl)-2-[(E)-2-(4-nitrophenyl)ethenyl]benzaldehyde?
The IUPAC name of 4-(2-nitrobenzoyl)-2-[(E)-2-(4-nitrophenyl)ethenyl]benzaldehyde (CID 173269336) is 4-(2-nitrobenzoyl)-2-[(E)-2-(4-nitrophenyl)ethenyl]benzaldehyde.
What is the SMILES notation for 4-(2-nitrobenzoyl)-2-[(E)-2-(4-nitrophenyl)ethenyl]benzaldehyde?
The canonical SMILES for 4-(2-nitrobenzoyl)-2-[(E)-2-(4-nitrophenyl)ethenyl]benzaldehyde is O=Cc1ccc(C(=O)c2ccccc2[N+](=O)[O-])cc1/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(2-nitrobenzoyl)-2-[(E)-2-(4-nitrophenyl)ethenyl]benzaldehyde?
The InChIKey is OIKGYDRJFDYWNW-VMPITWQZSA-N. The full InChI is InChI=1S/C22H14N2O6/c25-14-18-10-9-17(22(26)20-3-1-2-4-21(20)24(29)30)13-16(18)8-5-15-6-11-19(12-7-15)23(27)28/h1-14H/b8-5+.
What are the key properties of 4-(2-nitrobenzoyl)-2-[(E)-2-(4-nitrophenyl)ethenyl]benzaldehyde?
4-(2-nitrobenzoyl)-2-[(E)-2-(4-nitrophenyl)ethenyl]benzaldehyde has a molecular weight of 402.36 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-nitrobenzoyl)-2-[(E)-2-(4-nitrophenyl)ethenyl]benzaldehyde is sourced from PubChem (CID 173269336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).