3,4-bis[(4-nitrophenyl)methoxy]benzaldehyde

C21H16N2O7 — CID 50885590

IUPAC3,4-bis[(4-nitrophenyl)methoxy]benzaldehyde
SMILESO=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)c(OCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C21H16N2O7/c24-12-17-5-10-20(29-13-15-1-6-18(7-2-15)22(25)26)21(11-17)30-14-16-3-8-19(9-4-16)23(27)28/h1-12H,13-14H2
InChIKeyJGJOSJRMCZKUOY-UHFFFAOYSA-N
MW408.37 g/mol
LogP4.47
Rot. Bonds9

About 3,4-bis[(4-nitrophenyl)methoxy]benzaldehyde

3,4-bis[(4-nitrophenyl)methoxy]benzaldehyde (PubChem CID 50885590) has the molecular formula C21H16N2O7 and a molecular weight of 408.37 g/mol. Its IUPAC name is 3,4-bis[(4-nitrophenyl)methoxy]benzaldehyde.

Molecular Properties

Compound Name3,4-bis[(4-nitrophenyl)methoxy]benzaldehyde
PubChem CID50885590
Molecular FormulaC21H16N2O7
Molecular Weight408.37 g/mol
Exact Mass408.10
IUPAC Name3,4-bis[(4-nitrophenyl)methoxy]benzaldehyde
SMILESO=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)c(OCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C21H16N2O7/c24-12-17-5-10-20(29-13-15-1-6-18(7-2-15)22(25)26)21(11-17)30-14-16-3-8-19(9-4-16)23(27)28/h1-12H,13-14H2
InChIKeyJGJOSJRMCZKUOY-UHFFFAOYSA-N
XLogP4.47
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

4-[(4-nitrophenyl)methoxy]benzaldehyde
CID 735836
5-amino-2-[(4-nitrophenyl)methoxy]benzaldehyde
CID 89035759
(NE)-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 6898086
2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile
CID 23860977
3-[[4-(hydroxymethyl)phenyl]methoxy]-4-nitrobenzaldehyde
CID 115969403
3-[(4-fluorophenyl)methoxy]-4-nitrobenzaldehyde
CID 62116586
1-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-ethylphenyl)methanimine
CID 126205917
2-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile
CID 9185113
3-methoxy-4-[2-(4-nitrophenoxy)ethoxy]benzaldehyde
CID 2293777
3-fluoro-4-[(3-fluoro-5-nitrophenyl)methoxy]benzaldehyde
CID 107689434
4-[(4-nitrophenyl)methoxy]benzene-1,3-diol
CID 139941851
(E)-2-acetamido-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209773

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[(4-nitrophenyl)methoxy]benzaldehyde?
The IUPAC name of 3,4-bis[(4-nitrophenyl)methoxy]benzaldehyde (CID 50885590) is 3,4-bis[(4-nitrophenyl)methoxy]benzaldehyde.
What is the SMILES notation for 3,4-bis[(4-nitrophenyl)methoxy]benzaldehyde?
The canonical SMILES for 3,4-bis[(4-nitrophenyl)methoxy]benzaldehyde is O=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)c(OCc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 3,4-bis[(4-nitrophenyl)methoxy]benzaldehyde?
The InChIKey is JGJOSJRMCZKUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O7/c24-12-17-5-10-20(29-13-15-1-6-18(7-2-15)22(25)26)21(11-17)30-14-16-3-8-19(9-4-16)23(27)28/h1-12H,13-14H2.
What are the key properties of 3,4-bis[(4-nitrophenyl)methoxy]benzaldehyde?
3,4-bis[(4-nitrophenyl)methoxy]benzaldehyde has a molecular weight of 408.37 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[(4-nitrophenyl)methoxy]benzaldehyde is sourced from PubChem (CID 50885590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).