2-[[4-(3-methylbut-1-en-2-yl)-3-(trifluoromethyl)phenyl]methoxy]-5-nitrobenzaldehyde

C20H18F3NO4 — CID 176582650

IUPAC2-[[4-(3-methylbut-1-en-2-yl)-3-(trifluoromethyl)phenyl]methoxy]-5-nitrobenzaldehyde
SMILESC=C(c1ccc(COc2ccc([N+](=O)[O-])cc2C=O)cc1C(F)(F)F)C(C)C
InChIInChI=1S/C20H18F3NO4/c1-12(2)13(3)17-6-4-14(8-18(17)20(21,22)23)11-28-19-7-5-16(24(26)27)9-15(19)10-25/h4-10,12H,3,11H2,1-2H3
InChIKeyJTXBBFOASSDUHF-UHFFFAOYSA-N
MW393.36 g/mol
LogP5.67
Rot. Bonds7

About 2-[[4-(3-methylbut-1-en-2-yl)-3-(trifluoromethyl)phenyl]methoxy]-5-nitrobenzaldehyde

2-[[4-(3-methylbut-1-en-2-yl)-3-(trifluoromethyl)phenyl]methoxy]-5-nitrobenzaldehyde (PubChem CID 176582650) has the molecular formula C20H18F3NO4 and a molecular weight of 393.36 g/mol. Its IUPAC name is 2-[[4-(3-methylbut-1-en-2-yl)-3-(trifluoromethyl)phenyl]methoxy]-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-[[4-(3-methylbut-1-en-2-yl)-3-(trifluoromethyl)phenyl]methoxy]-5-nitrobenzaldehyde
PubChem CID176582650
Molecular FormulaC20H18F3NO4
Molecular Weight393.36 g/mol
Exact Mass393.12
IUPAC Name2-[[4-(3-methylbut-1-en-2-yl)-3-(trifluoromethyl)phenyl]methoxy]-5-nitrobenzaldehyde
SMILESC=C(c1ccc(COc2ccc([N+](=O)[O-])cc2C=O)cc1C(F)(F)F)C(C)C
InChIInChI=1S/C20H18F3NO4/c1-12(2)13(3)17-6-4-14(8-18(17)20(21,22)23)11-28-19-7-5-16(24(26)27)9-15(19)10-25/h4-10,12H,3,11H2,1-2H3
InChIKeyJTXBBFOASSDUHF-UHFFFAOYSA-N
XLogP5.67
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.36
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(3-fluoro-4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 8534779
2-[(4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 28880484
2-[(3-chloro-4-fluorophenyl)methoxy]-5-nitrobenzaldehyde
CID 102974826
2-(2-hydroxypropoxy)-5-nitrobenzaldehyde
CID 60884121
5-nitro-2-(2,2,3,3-tetrafluoropropoxy)benzaldehyde
CID 29004907
5-nitro-2-(4,4,4-trifluorobutoxy)benzaldehyde
CID 115514030
2-[(5-methyl-3-pyridinyl)methoxy]-5-nitrobenzaldehyde
CID 102881298
2-(2-bromoethoxy)-5-nitrobenzaldehyde
CID 14050433
5-amino-2-[(4-nitrophenyl)methoxy]benzaldehyde
CID 89035759
4-(2-formyl-4-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65252971
2-[(5-bromo-2-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 8808860
4-[(2-formyl-4-nitrophenoxy)methyl]-N-phenylbenzamide
CID 8534889

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methylbut-1-en-2-yl)-3-(trifluoromethyl)phenyl]methoxy]-5-nitrobenzaldehyde?
The IUPAC name of 2-[[4-(3-methylbut-1-en-2-yl)-3-(trifluoromethyl)phenyl]methoxy]-5-nitrobenzaldehyde (CID 176582650) is 2-[[4-(3-methylbut-1-en-2-yl)-3-(trifluoromethyl)phenyl]methoxy]-5-nitrobenzaldehyde.
What is the SMILES notation for 2-[[4-(3-methylbut-1-en-2-yl)-3-(trifluoromethyl)phenyl]methoxy]-5-nitrobenzaldehyde?
The canonical SMILES for 2-[[4-(3-methylbut-1-en-2-yl)-3-(trifluoromethyl)phenyl]methoxy]-5-nitrobenzaldehyde is C=C(c1ccc(COc2ccc([N+](=O)[O-])cc2C=O)cc1C(F)(F)F)C(C)C.
What is the InChIKey of 2-[[4-(3-methylbut-1-en-2-yl)-3-(trifluoromethyl)phenyl]methoxy]-5-nitrobenzaldehyde?
The InChIKey is JTXBBFOASSDUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO4/c1-12(2)13(3)17-6-4-14(8-18(17)20(21,22)23)11-28-19-7-5-16(24(26)27)9-15(19)10-25/h4-10,12H,3,11H2,1-2H3.
What are the key properties of 2-[[4-(3-methylbut-1-en-2-yl)-3-(trifluoromethyl)phenyl]methoxy]-5-nitrobenzaldehyde?
2-[[4-(3-methylbut-1-en-2-yl)-3-(trifluoromethyl)phenyl]methoxy]-5-nitrobenzaldehyde has a molecular weight of 393.36 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methylbut-1-en-2-yl)-3-(trifluoromethyl)phenyl]methoxy]-5-nitrobenzaldehyde is sourced from PubChem (CID 176582650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).