2-[(3-fluoro-4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde

C15H12FNO5 — CID 8534779

IUPAC2-[(3-fluoro-4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
SMILESCOc1ccc(COc2ccc([N+](=O)[O-])cc2C=O)cc1F
InChIInChI=1S/C15H12FNO5/c1-21-15-4-2-10(6-13(15)16)9-22-14-5-3-12(17(19)20)7-11(14)8-18/h2-8H,9H2,1H3
InChIKeyPTQKNSUWBLOMKP-UHFFFAOYSA-N
MW305.26 g/mol
LogP3.13
Rot. Bonds6

About 2-[(3-fluoro-4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde

2-[(3-fluoro-4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde (PubChem CID 8534779) has the molecular formula C15H12FNO5 and a molecular weight of 305.26 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-[(3-fluoro-4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
PubChem CID8534779
Molecular FormulaC15H12FNO5
Molecular Weight305.26 g/mol
Exact Mass305.07
IUPAC Name2-[(3-fluoro-4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
SMILESCOc1ccc(COc2ccc([N+](=O)[O-])cc2C=O)cc1F
InChIInChI=1S/C15H12FNO5/c1-21-15-4-2-10(6-13(15)16)9-22-14-5-3-12(17(19)20)7-11(14)8-18/h2-8H,9H2,1H3
InChIKeyPTQKNSUWBLOMKP-UHFFFAOYSA-N
XLogP3.13
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 53.13
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

2-[(4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 28880484
2-[(3-chloro-4-fluorophenyl)methoxy]-5-nitrobenzaldehyde
CID 102974826
2-[(5-bromo-2-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 8808860
3-fluoro-4-[(3-fluoro-4-methoxyphenyl)methoxy]benzaldehyde
CID 103850009
5-chloro-2-[(3-nitrophenyl)methoxy]benzaldehyde
CID 43244315
2-[(5-methyl-3-pyridinyl)methoxy]-5-nitrobenzaldehyde
CID 102881298
2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde
CID 1342916
5-amino-2-[(4-nitrophenyl)methoxy]benzaldehyde
CID 89035759
2-fluoro-4-[(3-fluoro-4-nitrophenoxy)methyl]-1-methoxybenzene
CID 78978484
2-fluoro-5-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile
CID 103758787
2-[[4-(3-methylbut-1-en-2-yl)-3-(trifluoromethyl)phenyl]methoxy]-5-nitrobenzaldehyde
CID 176582650
4-(chloromethyl)-2-fluoro-1-[(4-nitrophenyl)methoxy]benzene
CID 107691106

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde?
The IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde (CID 8534779) is 2-[(3-fluoro-4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde.
What is the SMILES notation for 2-[(3-fluoro-4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde?
The canonical SMILES for 2-[(3-fluoro-4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde is COc1ccc(COc2ccc([N+](=O)[O-])cc2C=O)cc1F.
What is the InChIKey of 2-[(3-fluoro-4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde?
The InChIKey is PTQKNSUWBLOMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO5/c1-21-15-4-2-10(6-13(15)16)9-22-14-5-3-12(17(19)20)7-11(14)8-18/h2-8H,9H2,1H3.
What are the key properties of 2-[(3-fluoro-4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde?
2-[(3-fluoro-4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde has a molecular weight of 305.26 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde is sourced from PubChem (CID 8534779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).