(4E)-4-[[1-ethyl-6-(trifluoromethyl)quinolin-1-ium-4-yl]methylidene]-2-[(E)-[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-methoxycyclobut-2-en-1-one

C31H25F6N2O2+ — CID 139493359

IUPAC(4E)-4-[[1-ethyl-6-(trifluoromethyl)quinolin-1-ium-4-yl]methylidene]-2-[(E)-[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-methoxycyclobut-2-en-1-one
SMILESCCN1C=C/C(=C\C2=C(OC)/C(=C\c3cc[n+](CC)c4ccc(C(F)(F)F)cc34)C2=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C31H25F6N2O2/c1-4-38-12-10-18(22-16-20(30(32,33)34)6-8-26(22)38)14-24-28(40)25(29(24)41-3)15-19-11-13-39(5-2)27-9-7-21(17-23(19)27)31(35,36)37/h6-17H,4-5H2,1-3H3/q+1
InChIKeyHVLNTSVGDAZVGP-UHFFFAOYSA-N
MW571.54 g/mol
LogP7.49
Rot. Bonds5

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

(4E)-4-[[1-ethyl-6-(trifluoromethyl)quinolin-1-ium-4-yl]methylidene]-2-[(E)-[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-methoxycyclobut-2-en-1-one (PubChem CID 139493359) has the molecular formula C31H25F6N2O2+ and a molecular weight of 571.54 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-methoxycyclobut-2-en-1-one.

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-methoxycyclobut-2-en-1-one
PubChem CID139493359
Molecular FormulaC31H25F6N2O2+
Molecular Weight571.54 g/mol
Exact Mass571.18
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-methoxycyclobut-2-en-1-one
SMILESCCN1C=C/C(=C\C2=C(OC)/C(=C\c3cc[n+](CC)c4ccc(C(F)(F)F)cc34)C2=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C31H25F6N2O2/c1-4-38-12-10-18(22-16-20(30(32,33)34)6-8-26(22)38)14-24-28(40)25(29(24)41-3)15-19-11-13-39(5-2)27-9-7-21(17-23(19)27)31(35,36)37/h6-17H,4-5H2,1-3H3/q+1
InChIKeyHVLNTSVGDAZVGP-UHFFFAOYSA-N
XLogP7.49
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.54
LogP ≤ 57.49
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-methoxycyclobut-2-en-1-one?
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-methoxycyclobut-2-en-1-one (CID 139493359) is (4E)-4-[[1-ethyl-6-(trifluoromethyl)quinolin-1-ium-4-yl]methylidene]-2-[(E)-[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-methoxycyclobut-2-en-1-one.
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-methoxycyclobut-2-en-1-one?
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-methoxycyclobut-2-en-1-one is CCN1C=C/C(=C\C2=C(OC)/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-methoxycyclobut-2-en-1-one?
The InChIKey is HVLNTSVGDAZVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F6N2O2/c1-4-38-12-10-18(22-16-20(30(32,33)34)6-8-26(22)38)14-24-28(40)25(29(24)41-3)15-19-11-13-39(5-2)27-9-7-21(17-23(19)27)31(35,36)37/h6-17H,4-5H2,1-3H3/q+1.
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-methoxycyclobut-2-en-1-one?
(4E)-4-[[1-ethyl-6-(trifluoromethyl)quinolin-1-ium-4-yl]methylidene]-2-[(E)-[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-methoxycyclobut-2-en-1-one has a molecular weight of 571.54 g/mol, XLogP of 7.49, 5 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-methoxycyclobut-2-en-1-one is sourced from PubChem (CID 139493359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).