1-[6-nitro-4-phenyl-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]quinolin-3-yl]ethanone

C26H17F3N2O4 — CID 155539117

IUPAC1-[6-nitro-4-phenyl-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]quinolin-3-yl]ethanone
SMILESCC(=O)c1c(/C=C/c2ccc(OC(F)(F)F)cc2)nc2ccc([N+](=O)[O-])cc2c1-c1ccccc1
InChIInChI=1S/C26H17F3N2O4/c1-16(32)24-23(13-9-17-7-11-20(12-8-17)35-26(27,28)29)30-22-14-10-19(31(33)34)15-21(22)25(24)18-5-3-2-4-6-18/h2-15H,1H3/b13-9+
InChIKeyUWIRMDUWCBDNRX-UKTHLTGXSA-N
MW478.43 g/mol
LogP7.08
Rot. Bonds6

About 1-[6-nitro-4-phenyl-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]quinolin-3-yl]ethanone

1-[6-nitro-4-phenyl-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]quinolin-3-yl]ethanone (PubChem CID 155539117) has the molecular formula C26H17F3N2O4 and a molecular weight of 478.43 g/mol. Its IUPAC name is 1-[6-nitro-4-phenyl-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]quinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-nitro-4-phenyl-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]quinolin-3-yl]ethanone
PubChem CID155539117
Molecular FormulaC26H17F3N2O4
Molecular Weight478.43 g/mol
Exact Mass478.11
IUPAC Name1-[6-nitro-4-phenyl-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]quinolin-3-yl]ethanone
SMILESCC(=O)c1c(/C=C/c2ccc(OC(F)(F)F)cc2)nc2ccc([N+](=O)[O-])cc2c1-c1ccccc1
InChIInChI=1S/C26H17F3N2O4/c1-16(32)24-23(13-9-17-7-11-20(12-8-17)35-26(27,28)29)30-22-14-10-19(31(33)34)15-21(22)25(24)18-5-3-2-4-6-18/h2-15H,1H3/b13-9+
InChIKeyUWIRMDUWCBDNRX-UKTHLTGXSA-N
XLogP7.08
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.43
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-6-nitro-4-phenylquinolin-3-yl)ethanone
CID 4014836
ethyl 6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-phenylquinoline-3-carboxylate
CID 102393462
3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-nitro-4-phenyl-1H-quinolin-2-one
CID 6175110
ethyl 2-methyl-4-phenyl-6-(trifluoromethoxy)quinoline-3-carboxylate
CID 2135923
2-(4-methoxyphenyl)-6-nitro-4-phenylquinoline
CID 632059
1-(2-phenylethenyl)-4-(trifluoromethoxy)benzene
CID 138115533
3,4-diphenyl-6-(trifluoromethoxy)quinolin-2-amine
CID 102531409
3-iodo-6-nitro-4-phenylquinoline
CID 101498418
1-hydroxy-6-nitro-2-[3-(trifluoromethoxy)phenyl]benzimidazole
CID 11405030
2-chloro-6-nitro-4-phenylquinoline
CID 21488599
2-methyl-3-[(E)-2-(3-nitrophenyl)ethenyl]quinoxaline
CID 5298402
1-[2-(4-methoxyphenyl)ethenyl]-3-[2-(4-nitrophenyl)ethenyl]benzene
CID 67928044

Frequently Asked Questions

What is the IUPAC name of 1-[6-nitro-4-phenyl-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]quinolin-3-yl]ethanone?
The IUPAC name of 1-[6-nitro-4-phenyl-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]quinolin-3-yl]ethanone (CID 155539117) is 1-[6-nitro-4-phenyl-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]quinolin-3-yl]ethanone.
What is the SMILES notation for 1-[6-nitro-4-phenyl-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]quinolin-3-yl]ethanone?
The canonical SMILES for 1-[6-nitro-4-phenyl-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]quinolin-3-yl]ethanone is CC(=O)c1c(/C=C/c2ccc(OC(F)(F)F)cc2)nc2ccc([N+](=O)[O-])cc2c1-c1ccccc1.
What is the InChIKey of 1-[6-nitro-4-phenyl-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]quinolin-3-yl]ethanone?
The InChIKey is UWIRMDUWCBDNRX-UKTHLTGXSA-N. The full InChI is InChI=1S/C26H17F3N2O4/c1-16(32)24-23(13-9-17-7-11-20(12-8-17)35-26(27,28)29)30-22-14-10-19(31(33)34)15-21(22)25(24)18-5-3-2-4-6-18/h2-15H,1H3/b13-9+.
What are the key properties of 1-[6-nitro-4-phenyl-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]quinolin-3-yl]ethanone?
1-[6-nitro-4-phenyl-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]quinolin-3-yl]ethanone has a molecular weight of 478.43 g/mol, XLogP of 7.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-nitro-4-phenyl-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]quinolin-3-yl]ethanone is sourced from PubChem (CID 155539117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).