6-methoxy-4-[(Z)-2-phenylethenyl]quinoline;2,4,6-trinitrophenol

C24H18N4O8 — CID 54610786

IUPAC6-methoxy-4-[(Z)-2-phenylethenyl]quinoline;2,4,6-trinitrophenol
SMILESCOc1ccc2nccc(/C=C\c3ccccc3)c2c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15NO.C6H3N3O7/c1-20-16-9-10-18-17(13-16)15(11-12-19-18)8-7-14-5-3-2-4-6-14;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2-13H,1H3;1-2,10H/b8-7-;
InChIKeyZVQMFYHXDAYSRA-CFYXSCKTSA-N
MW490.43 g/mol
LogP5.53
Rot. Bonds6

About 6-methoxy-4-[(Z)-2-phenylethenyl]quinoline;2,4,6-trinitrophenol

6-methoxy-4-[(Z)-2-phenylethenyl]quinoline;2,4,6-trinitrophenol (PubChem CID 54610786) has the molecular formula C24H18N4O8 and a molecular weight of 490.43 g/mol. Its IUPAC name is 6-methoxy-4-[(Z)-2-phenylethenyl]quinoline;2,4,6-trinitrophenol.

Molecular Properties

Compound Name6-methoxy-4-[(Z)-2-phenylethenyl]quinoline;2,4,6-trinitrophenol
PubChem CID54610786
Molecular FormulaC24H18N4O8
Molecular Weight490.43 g/mol
Exact Mass490.11
IUPAC Name6-methoxy-4-[(Z)-2-phenylethenyl]quinoline;2,4,6-trinitrophenol
SMILESCOc1ccc2nccc(/C=C\c3ccccc3)c2c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15NO.C6H3N3O7/c1-20-16-9-10-18-17(13-16)15(11-12-19-18)8-7-14-5-3-2-4-6-14;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2-13H,1H3;1-2,10H/b8-7-;
InChIKeyZVQMFYHXDAYSRA-CFYXSCKTSA-N
XLogP5.53
TPSA171.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.43
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

6-methoxy-4-[(Z)-2-phenylethenyl]quinoline
CID 54610787
5-nitro-2-(2-phenylethenyl)aniline;2,4,6-trinitrophenol
CID 2749348
1-[2-(4-methoxyphenyl)ethenyl]-2-nitrobenzene
CID 73187719
6-methoxy-3-nitro-4-phenylquinoline
CID 139655167
2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1,3,5-trinitrobenzene
CID 154881687
2,4-dimethoxy-1-[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 6000919
1-[(Z)-2-(3,5-dimethoxyphenyl)ethenyl]-4-methoxy-2-nitrobenzene
CID 25050646
1,2-dimethoxy-4-nitro-5-[(E)-2-phenylethenyl]benzene
CID 101203170
4-chloro-6-methoxy-2-[(E)-2-(4-nitrophenyl)ethenyl]quinoline
CID 125496720
6-methoxy-N-[(4-nitrophenyl)methylideneamino]quinolin-4-amine
CID 44537167
1-[2-(2,4-dimethoxyphenyl)ethenyl]-2,4-dinitrobenzene
CID 4178347
4-[6-methoxy-2-[(Z)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
CID 124644744

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-[(Z)-2-phenylethenyl]quinoline;2,4,6-trinitrophenol?
The IUPAC name of 6-methoxy-4-[(Z)-2-phenylethenyl]quinoline;2,4,6-trinitrophenol (CID 54610786) is 6-methoxy-4-[(Z)-2-phenylethenyl]quinoline;2,4,6-trinitrophenol.
What is the SMILES notation for 6-methoxy-4-[(Z)-2-phenylethenyl]quinoline;2,4,6-trinitrophenol?
The canonical SMILES for 6-methoxy-4-[(Z)-2-phenylethenyl]quinoline;2,4,6-trinitrophenol is COc1ccc2nccc(/C=C\c3ccccc3)c2c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 6-methoxy-4-[(Z)-2-phenylethenyl]quinoline;2,4,6-trinitrophenol?
The InChIKey is ZVQMFYHXDAYSRA-CFYXSCKTSA-N. The full InChI is InChI=1S/C18H15NO.C6H3N3O7/c1-20-16-9-10-18-17(13-16)15(11-12-19-18)8-7-14-5-3-2-4-6-14;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2-13H,1H3;1-2,10H/b8-7-;.
What are the key properties of 6-methoxy-4-[(Z)-2-phenylethenyl]quinoline;2,4,6-trinitrophenol?
6-methoxy-4-[(Z)-2-phenylethenyl]quinoline;2,4,6-trinitrophenol has a molecular weight of 490.43 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-[(Z)-2-phenylethenyl]quinoline;2,4,6-trinitrophenol is sourced from PubChem (CID 54610786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).