(1E,8E)-1,9-bis(N-ethylanilino)-4,4,6,6-tetrafluoro-5-methylidene-2,8-diphenylnona-1,8-diene-3,7-dione;propane

C41H42F4N2O2 — CID 145337069

IUPAC(1E,8E)-1,9-bis(N-ethylanilino)-4,4,6,6-tetrafluoro-5-methylidene-2,8-diphenylnona-1,8-diene-3,7-dione;propane
SMILESC=C(C(F)(F)C(=O)/C(=C/N(CC)c1ccccc1)c1ccccc1)C(F)(F)C(=O)/C(=C/N(CC)c1ccccc1)c1ccccc1.CCC
InChIInChI=1S/C38H34F4N2O2.C3H8/c1-4-43(31-22-14-8-15-23-31)26-33(29-18-10-6-11-19-29)35(45)37(39,40)28(3)38(41,42)36(46)34(30-20-12-7-13-21-30)27-44(5-2)32-24-16-9-17-25-32;1-3-2/h6-27H,3-5H2,1-2H3;3H2,1-2H3/b33-26+,34-27+;
InChIKeyHEYWSBOIPLPZFP-FOGIKLLESA-N
MW670.79 g/mol
LogP10.50
Rot. Bonds14

About (1E,8E)-1,9-bis(N-ethylanilino)-4,4,6,6-tetrafluoro-5-methylidene-2,8-diphenylnona-1,8-diene-3,7-dione;propane

(1E,8E)-1,9-bis(N-ethylanilino)-4,4,6,6-tetrafluoro-5-methylidene-2,8-diphenylnona-1,8-diene-3,7-dione;propane (PubChem CID 145337069) has the molecular formula C41H42F4N2O2 and a molecular weight of 670.79 g/mol. Its IUPAC name is (1E,8E)-1,9-bis(N-ethylanilino)-4,4,6,6-tetrafluoro-5-methylidene-2,8-diphenylnona-1,8-diene-3,7-dione;propane.

Molecular Properties

Compound Name(1E,8E)-1,9-bis(N-ethylanilino)-4,4,6,6-tetrafluoro-5-methylidene-2,8-diphenylnona-1,8-diene-3,7-dione;propane
PubChem CID145337069
Molecular FormulaC41H42F4N2O2
Molecular Weight670.79 g/mol
Exact Mass670.32
IUPAC Name(1E,8E)-1,9-bis(N-ethylanilino)-4,4,6,6-tetrafluoro-5-methylidene-2,8-diphenylnona-1,8-diene-3,7-dione;propane
SMILESC=C(C(F)(F)C(=O)/C(=C/N(CC)c1ccccc1)c1ccccc1)C(F)(F)C(=O)/C(=C/N(CC)c1ccccc1)c1ccccc1.CCC
InChIInChI=1S/C38H34F4N2O2.C3H8/c1-4-43(31-22-14-8-15-23-31)26-33(29-18-10-6-11-19-29)35(45)37(39,40)28(3)38(41,42)36(46)34(30-20-12-7-13-21-30)27-44(5-2)32-24-16-9-17-25-32;1-3-2/h6-27H,3-5H2,1-2H3;3H2,1-2H3/b33-26+,34-27+;
InChIKeyHEYWSBOIPLPZFP-FOGIKLLESA-N
XLogP10.50
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.79
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1E,8E)-1,9-bis(N-ethylanilino)-4,4,6,6-tetrafluoro-5-methylidene-2,8-diphenylnona-1,8-diene-3,7-dione;propane with MolForge

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Related Compounds

(Z)-4-(N-ethyl-4-methoxyanilino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one
CID 129293885
(Z)-4-(N-ethyl-4-propan-2-ylanilino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one
CID 134192725
(E)-4-(N-ethylanilino)-N,N-dimethyl-2-oxo-3-phenylbut-3-enamide
CID 129293986
(Z)-4-[ethyl-[4-[ethyl-[(Z)-4,4,4-trifluoro-3-oxo-2-phenylbut-1-enyl]amino]butyl]amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one
CID 129293830
(3Z)-3-[(N-ethylanilino)methylidene]-1,1,1-trifluoro-4-methylhexan-2-one
CID 129293863
(E)-4-(dimethylamino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one
CID 132542566
(Z)-4-[ethyl-[4-[ethyl-[(E)-2-phenylprop-1-enyl]amino]butyl]amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one
CID 134192750
(Z)-4-(N-ethyl-2-methylanilino)-3-phenylbut-3-en-2-one
CID 134192833
N-ethyl-2,2,3,3,3-pentafluoro-N-phenylpropanamide
CID 91710847
N-ethyl-2,2-dimethyl-N-phenylpropanamide
CID 4127582
N,N-diphenylaniline;2,2,2-trifluoroacetic acid
CID 162535406
(E)-4-[2,3-dihydro-1H-indol-5-ylmethyl(ethyl)amino]-1,1,1-trifluoro-3-phenylbut-3-en-2-one
CID 129293857

Frequently Asked Questions

What is the IUPAC name of (1E,8E)-1,9-bis(N-ethylanilino)-4,4,6,6-tetrafluoro-5-methylidene-2,8-diphenylnona-1,8-diene-3,7-dione;propane?
The IUPAC name of (1E,8E)-1,9-bis(N-ethylanilino)-4,4,6,6-tetrafluoro-5-methylidene-2,8-diphenylnona-1,8-diene-3,7-dione;propane (CID 145337069) is (1E,8E)-1,9-bis(N-ethylanilino)-4,4,6,6-tetrafluoro-5-methylidene-2,8-diphenylnona-1,8-diene-3,7-dione;propane.
What is the SMILES notation for (1E,8E)-1,9-bis(N-ethylanilino)-4,4,6,6-tetrafluoro-5-methylidene-2,8-diphenylnona-1,8-diene-3,7-dione;propane?
The canonical SMILES for (1E,8E)-1,9-bis(N-ethylanilino)-4,4,6,6-tetrafluoro-5-methylidene-2,8-diphenylnona-1,8-diene-3,7-dione;propane is C=C(C(F)(F)C(=O)/C(=C/N(CC)c1ccccc1)c1ccccc1)C(F)(F)C(=O)/C(=C/N(CC)c1ccccc1)c1ccccc1.CCC.
What is the InChIKey of (1E,8E)-1,9-bis(N-ethylanilino)-4,4,6,6-tetrafluoro-5-methylidene-2,8-diphenylnona-1,8-diene-3,7-dione;propane?
The InChIKey is HEYWSBOIPLPZFP-FOGIKLLESA-N. The full InChI is InChI=1S/C38H34F4N2O2.C3H8/c1-4-43(31-22-14-8-15-23-31)26-33(29-18-10-6-11-19-29)35(45)37(39,40)28(3)38(41,42)36(46)34(30-20-12-7-13-21-30)27-44(5-2)32-24-16-9-17-25-32;1-3-2/h6-27H,3-5H2,1-2H3;3H2,1-2H3/b33-26+,34-27+;.
What are the key properties of (1E,8E)-1,9-bis(N-ethylanilino)-4,4,6,6-tetrafluoro-5-methylidene-2,8-diphenylnona-1,8-diene-3,7-dione;propane?
(1E,8E)-1,9-bis(N-ethylanilino)-4,4,6,6-tetrafluoro-5-methylidene-2,8-diphenylnona-1,8-diene-3,7-dione;propane has a molecular weight of 670.79 g/mol, XLogP of 10.50, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,8E)-1,9-bis(N-ethylanilino)-4,4,6,6-tetrafluoro-5-methylidene-2,8-diphenylnona-1,8-diene-3,7-dione;propane is sourced from PubChem (CID 145337069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).