3-methoxy-4-[2-(4-nitrophenoxy)ethoxy]benzaldehyde

C16H15NO6 — CID 2293777

IUPAC3-methoxy-4-[2-(4-nitrophenoxy)ethoxy]benzaldehyde
SMILESCOc1cc(C=O)ccc1OCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15NO6/c1-21-16-10-12(11-18)2-7-15(16)23-9-8-22-14-5-3-13(4-6-14)17(19)20/h2-7,10-11H,8-9H2,1H3
InChIKeyQMJHZNRCUTWOLZ-UHFFFAOYSA-N
MW317.30 g/mol
LogP2.87
Rot. Bonds8

About 3-methoxy-4-[2-(4-nitrophenoxy)ethoxy]benzaldehyde

3-methoxy-4-[2-(4-nitrophenoxy)ethoxy]benzaldehyde (PubChem CID 2293777) has the molecular formula C16H15NO6 and a molecular weight of 317.30 g/mol. Its IUPAC name is 3-methoxy-4-[2-(4-nitrophenoxy)ethoxy]benzaldehyde.

Molecular Properties

Compound Name3-methoxy-4-[2-(4-nitrophenoxy)ethoxy]benzaldehyde
PubChem CID2293777
Molecular FormulaC16H15NO6
Molecular Weight317.30 g/mol
Exact Mass317.09
IUPAC Name3-methoxy-4-[2-(4-nitrophenoxy)ethoxy]benzaldehyde
SMILESCOc1cc(C=O)ccc1OCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15NO6/c1-21-16-10-12(11-18)2-7-15(16)23-9-8-22-14-5-3-13(4-6-14)17(19)20/h2-7,10-11H,8-9H2,1H3
InChIKeyQMJHZNRCUTWOLZ-UHFFFAOYSA-N
XLogP2.87
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[2-(2-chloro-4-nitrophenoxy)ethoxy]-3-methoxybenzaldehyde
CID 2284581
2-methoxy-1-[2-(4-nitrophenoxy)ethoxy]-4-prop-2-enylbenzene
CID 2289173
3-methoxy-4-[2-(4-nitrophenyl)-2-oxoethoxy]benzaldehyde
CID 2374279
3-methoxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzaldehyde
CID 22684618
4-[(2-methoxy-5-nitrophenyl)methoxy]benzaldehyde
CID 43212533
3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 3738735
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
3-hydroxy-4-methoxybenzaldehyde;4-nitrobenzaldehyde
CID 87894032
3,4-bis[(4-nitrophenyl)methoxy]benzaldehyde
CID 50885590
4-(2-hydroxyethoxy)-3-methoxybenzaldehyde
CID 3152712
4-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2284376
3-methoxy-4-[3-(4-pyrrol-1-ylphenoxy)propoxy]benzaldehyde
CID 122177780

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[2-(4-nitrophenoxy)ethoxy]benzaldehyde?
The IUPAC name of 3-methoxy-4-[2-(4-nitrophenoxy)ethoxy]benzaldehyde (CID 2293777) is 3-methoxy-4-[2-(4-nitrophenoxy)ethoxy]benzaldehyde.
What is the SMILES notation for 3-methoxy-4-[2-(4-nitrophenoxy)ethoxy]benzaldehyde?
The canonical SMILES for 3-methoxy-4-[2-(4-nitrophenoxy)ethoxy]benzaldehyde is COc1cc(C=O)ccc1OCCOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-methoxy-4-[2-(4-nitrophenoxy)ethoxy]benzaldehyde?
The InChIKey is QMJHZNRCUTWOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6/c1-21-16-10-12(11-18)2-7-15(16)23-9-8-22-14-5-3-13(4-6-14)17(19)20/h2-7,10-11H,8-9H2,1H3.
What are the key properties of 3-methoxy-4-[2-(4-nitrophenoxy)ethoxy]benzaldehyde?
3-methoxy-4-[2-(4-nitrophenoxy)ethoxy]benzaldehyde has a molecular weight of 317.30 g/mol, XLogP of 2.87, 8 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-nitrophenoxy)ethoxy]benzaldehyde is sourced from PubChem (CID 2293777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).