4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]benzaldehyde

C16H15NO5 — CID 590887

IUPAC4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]benzaldehyde
SMILESCOc1ccc(C=O)cc1COc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C16H15NO5/c1-11-7-14(4-5-15(11)17(19)20)22-10-13-8-12(9-18)3-6-16(13)21-2/h3-9H,10H2,1-2H3
InChIKeyJJHMHLVFWHXKEK-UHFFFAOYSA-N
MW301.30 g/mol
LogP3.30
Rot. Bonds6

About 4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]benzaldehyde

4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]benzaldehyde (PubChem CID 590887) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is 4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]benzaldehyde.

Molecular Properties

Compound Name4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]benzaldehyde
PubChem CID590887
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]benzaldehyde
SMILESCOc1ccc(C=O)cc1COc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C16H15NO5/c1-11-7-14(4-5-15(11)17(19)20)22-10-13-8-12(9-18)3-6-16(13)21-2/h3-9H,10H2,1-2H3
InChIKeyJJHMHLVFWHXKEK-UHFFFAOYSA-N
XLogP3.30
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(5-bromo-2-methoxyphenyl)methoxy]-2-methyl-1-nitrobenzene
CID 60704411
2-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]guanidine
CID 168593046
(E)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570878
4-[(2-methoxy-5-nitrophenyl)methoxy]benzaldehyde
CID 43212533
N-[(E)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 6874430
1-ethyl-3-[(Z)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]thiourea
CID 5499334
(E)-1-(2,4-dihydroxyphenyl)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19571307
N-[(Z)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]benzamide
CID 6163853
(E)-1-(5-chlorothiophen-2-yl)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19555255
4-methoxy-3-[[5-[(4-methoxy-3-phenylmethoxyphenyl)methoxy]-2-nitrophenyl]methoxy]benzaldehyde
CID 5255407
3-[(4-tert-butylphenoxy)methyl]-4-methoxybenzaldehyde
CID 673672
N-[(E)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]pyridine-3-carboxamide
CID 6867570

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]benzaldehyde?
The IUPAC name of 4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]benzaldehyde (CID 590887) is 4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]benzaldehyde.
What is the SMILES notation for 4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]benzaldehyde?
The canonical SMILES for 4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]benzaldehyde is COc1ccc(C=O)cc1COc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of 4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]benzaldehyde?
The InChIKey is JJHMHLVFWHXKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5/c1-11-7-14(4-5-15(11)17(19)20)22-10-13-8-12(9-18)3-6-16(13)21-2/h3-9H,10H2,1-2H3.
What are the key properties of 4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]benzaldehyde?
4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]benzaldehyde has a molecular weight of 301.30 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]benzaldehyde is sourced from PubChem (CID 590887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).