3-methoxy-4-[2-(4-nitrophenyl)-2-oxoethoxy]benzaldehyde

C16H13NO6 — CID 2374279

IUPAC3-methoxy-4-[2-(4-nitrophenyl)-2-oxoethoxy]benzaldehyde
SMILESCOc1cc(C=O)ccc1OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13NO6/c1-22-16-8-11(9-18)2-7-15(16)23-10-14(19)12-3-5-13(6-4-12)17(20)21/h2-9H,10H2,1H3
InChIKeyVKGLJDAARKDLQM-UHFFFAOYSA-N
MW315.28 g/mol
LogP2.68
Rot. Bonds7

About 3-methoxy-4-[2-(4-nitrophenyl)-2-oxoethoxy]benzaldehyde

3-methoxy-4-[2-(4-nitrophenyl)-2-oxoethoxy]benzaldehyde (PubChem CID 2374279) has the molecular formula C16H13NO6 and a molecular weight of 315.28 g/mol. Its IUPAC name is 3-methoxy-4-[2-(4-nitrophenyl)-2-oxoethoxy]benzaldehyde.

Molecular Properties

Compound Name3-methoxy-4-[2-(4-nitrophenyl)-2-oxoethoxy]benzaldehyde
PubChem CID2374279
Molecular FormulaC16H13NO6
Molecular Weight315.28 g/mol
Exact Mass315.07
IUPAC Name3-methoxy-4-[2-(4-nitrophenyl)-2-oxoethoxy]benzaldehyde
SMILESCOc1cc(C=O)ccc1OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13NO6/c1-22-16-8-11(9-18)2-7-15(16)23-10-14(19)12-3-5-13(6-4-12)17(20)21/h2-9H,10H2,1H3
InChIKeyVKGLJDAARKDLQM-UHFFFAOYSA-N
XLogP2.68
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 52.68
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'}

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Related Compounds

2-(2-methoxy-4-nitrophenoxy)-1-phenylethanone
CID 60606157
3-methoxy-4-[2-(4-nitrophenoxy)ethoxy]benzaldehyde
CID 2293777
4-[2-(2-chloro-4-nitrophenoxy)ethoxy]-3-methoxybenzaldehyde
CID 2284581
3-hydroxy-4-methoxybenzaldehyde;4-nitrobenzaldehyde
CID 87894032
methyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 882523
2-(2-ethoxy-4-formylphenoxy)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 8010465
(4-formyl-2,6-dimethoxyphenyl) 4-nitrobenzoate
CID 804644
1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 8608308
(4-formyl-2-methoxyphenyl) nitrate
CID 22323696
3,4-bis[(4-nitrophenyl)methoxy]benzaldehyde
CID 50885590
ethyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 968872
2-(3,4-dimethoxyphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 91880270

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[2-(4-nitrophenyl)-2-oxoethoxy]benzaldehyde?
The IUPAC name of 3-methoxy-4-[2-(4-nitrophenyl)-2-oxoethoxy]benzaldehyde (CID 2374279) is 3-methoxy-4-[2-(4-nitrophenyl)-2-oxoethoxy]benzaldehyde.
What is the SMILES notation for 3-methoxy-4-[2-(4-nitrophenyl)-2-oxoethoxy]benzaldehyde?
The canonical SMILES for 3-methoxy-4-[2-(4-nitrophenyl)-2-oxoethoxy]benzaldehyde is COc1cc(C=O)ccc1OCC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-methoxy-4-[2-(4-nitrophenyl)-2-oxoethoxy]benzaldehyde?
The InChIKey is VKGLJDAARKDLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO6/c1-22-16-8-11(9-18)2-7-15(16)23-10-14(19)12-3-5-13(6-4-12)17(20)21/h2-9H,10H2,1H3.
What are the key properties of 3-methoxy-4-[2-(4-nitrophenyl)-2-oxoethoxy]benzaldehyde?
3-methoxy-4-[2-(4-nitrophenyl)-2-oxoethoxy]benzaldehyde has a molecular weight of 315.28 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[2-(4-nitrophenyl)-2-oxoethoxy]benzaldehyde is sourced from PubChem (CID 2374279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).