(4E)-4-[[1-ethyl-6-(trifluoromethyl)quinolin-1-ium-4-yl]methylidene]-2-[(E)-[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-oxocyclobuten-1-olate

C30H22F6N2O2 — CID 155277422

IUPAC(4E)-4-[[1-ethyl-6-(trifluoromethyl)quinolin-1-ium-4-yl]methylidene]-2-[(E)-[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-oxocyclobuten-1-olate
SMILESCCN1C=C/C(=C\C2=C([O-])/C(=C\c3cc[n+](CC)c4ccc(C(F)(F)F)cc34)C2=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C30H22F6N2O2/c1-3-37-11-9-17(21-15-19(29(31,32)33)5-7-25(21)37)13-23-27(39)24(28(23)40)14-18-10-12-38(4-2)26-8-6-20(16-22(18)26)30(34,35)36/h5-16H,3-4H2,1-2H3
InChIKeySHSYZMSVWZZYEW-UHFFFAOYSA-N
MW556.51 g/mol
LogP6.20
Rot. Bonds4

About (4E)-4-[[1-ethyl-6-(trifluoromethyl)quinolin-1-ium-4-yl]methylidene]-2-[(E)-[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-oxocyclobuten-1-olate

(4E)-4-[[1-ethyl-6-(trifluoromethyl)quinolin-1-ium-4-yl]methylidene]-2-[(E)-[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-oxocyclobuten-1-olate (PubChem CID 155277422) has the molecular formula C30H22F6N2O2 and a molecular weight of 556.51 g/mol. Its IUPAC name is (4E)-4-[[1-ethyl-6-(trifluoromethyl)quinolin-1-ium-4-yl]methylidene]-2-[(E)-[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name(4E)-4-[[1-ethyl-6-(trifluoromethyl)quinolin-1-ium-4-yl]methylidene]-2-[(E)-[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-oxocyclobuten-1-olate
PubChem CID155277422
Molecular FormulaC30H22F6N2O2
Molecular Weight556.51 g/mol
Exact Mass556.16
IUPAC Name(4E)-4-[[1-ethyl-6-(trifluoromethyl)quinolin-1-ium-4-yl]methylidene]-2-[(E)-[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-oxocyclobuten-1-olate
SMILESCCN1C=C/C(=C\C2=C([O-])/C(=C\c3cc[n+](CC)c4ccc(C(F)(F)F)cc34)C2=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C30H22F6N2O2/c1-3-37-11-9-17(21-15-19(29(31,32)33)5-7-25(21)37)13-23-27(39)24(28(23)40)14-18-10-12-38(4-2)26-8-6-20(16-22(18)26)30(34,35)36/h5-16H,3-4H2,1-2H3
InChIKeySHSYZMSVWZZYEW-UHFFFAOYSA-N
XLogP6.20
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.51
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[1-ethyl-6-(trifluoromethyl)quinolin-1-ium-4-yl]methylidene]-2-[(E)-[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-oxocyclobuten-1-olate?
The IUPAC name of (4E)-4-[[1-ethyl-6-(trifluoromethyl)quinolin-1-ium-4-yl]methylidene]-2-[(E)-[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-oxocyclobuten-1-olate (CID 155277422) is (4E)-4-[[1-ethyl-6-(trifluoromethyl)quinolin-1-ium-4-yl]methylidene]-2-[(E)-[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-oxocyclobuten-1-olate.
What is the SMILES notation for (4E)-4-[[1-ethyl-6-(trifluoromethyl)quinolin-1-ium-4-yl]methylidene]-2-[(E)-[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-oxocyclobuten-1-olate?
The canonical SMILES for (4E)-4-[[1-ethyl-6-(trifluoromethyl)quinolin-1-ium-4-yl]methylidene]-2-[(E)-[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-oxocyclobuten-1-olate is CCN1C=C/C(=C\C2=C([O-])/C(=C\c3cc[n+](CC)c4ccc(C(F)(F)F)cc34)C2=O)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of (4E)-4-[[1-ethyl-6-(trifluoromethyl)quinolin-1-ium-4-yl]methylidene]-2-[(E)-[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-oxocyclobuten-1-olate?
The InChIKey is SHSYZMSVWZZYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F6N2O2/c1-3-37-11-9-17(21-15-19(29(31,32)33)5-7-25(21)37)13-23-27(39)24(28(23)40)14-18-10-12-38(4-2)26-8-6-20(16-22(18)26)30(34,35)36/h5-16H,3-4H2,1-2H3.
What are the key properties of (4E)-4-[[1-ethyl-6-(trifluoromethyl)quinolin-1-ium-4-yl]methylidene]-2-[(E)-[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-oxocyclobuten-1-olate?
(4E)-4-[[1-ethyl-6-(trifluoromethyl)quinolin-1-ium-4-yl]methylidene]-2-[(E)-[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-oxocyclobuten-1-olate has a molecular weight of 556.51 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[1-ethyl-6-(trifluoromethyl)quinolin-1-ium-4-yl]methylidene]-2-[(E)-[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 155277422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).