sodium;1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]ethanone;(E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;methane;methanol;4-(trifluoromethyl)benzaldehyde;hydroxide

C42H37F18NaO9 — CID 159038041

IUPACsodium;1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]ethanone;(E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;methane;methanol;4-(trifluoromethyl)benzaldehyde;hydroxide
SMILESC.CC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F.CO.O=C(/C=C/c1ccc(C(F)(F)F)cc1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F.O=Cc1ccc(C(F)(F)F)cc1.[Na+].[OH-]
InChIInChI=1S/C20H13F9O3.C12H10F6O3.C8H5F3O.CH4O.CH4.Na.H2O/c21-18(22,23)10-31-14-6-8-17(32-11-19(24,25)26)15(9-14)16(30)7-3-12-1-4-13(5-2-12)20(27,28)29;1-7(19)9-4-8(20-5-11(13,14)15)2-3-10(9)21-6-12(16,17)18;9-8(10,11)7-3-1-6(5-12)2-4-7;1-2;;;/h1-9H,10-11H2;2-4H,5-6H2,1H3;1-5H;2H,1H3;1H4;;1H2/q;;;;;+1;/p-1/b7-3+;;;;;;
InChIKeyJVRUHYZSBZZLFP-OBVCLNBPSA-M
MW1050.70 g/mol
LogP9.84
Rot. Bonds13

About sodium;1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]ethanone;(E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;methane;methanol;4-(trifluoromethyl)benzaldehyde;hydroxide

sodium;1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]ethanone;(E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;methane;methanol;4-(trifluoromethyl)benzaldehyde;hydroxide (PubChem CID 159038041) has the molecular formula C42H37F18NaO9 and a molecular weight of 1050.70 g/mol. Its IUPAC name is sodium;1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]ethanone;(E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;methane;methanol;4-(trifluoromethyl)benzaldehyde;hydroxide.

Molecular Properties

Compound Namesodium;1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]ethanone;(E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;methane;methanol;4-(trifluoromethyl)benzaldehyde;hydroxide
PubChem CID159038041
Molecular FormulaC42H37F18NaO9
Molecular Weight1050.70 g/mol
Exact Mass1050.20
IUPAC Namesodium;1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]ethanone;(E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;methane;methanol;4-(trifluoromethyl)benzaldehyde;hydroxide
SMILESC.CC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F.CO.O=C(/C=C/c1ccc(C(F)(F)F)cc1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F.O=Cc1ccc(C(F)(F)F)cc1.[Na+].[OH-]
InChIInChI=1S/C20H13F9O3.C12H10F6O3.C8H5F3O.CH4O.CH4.Na.H2O/c21-18(22,23)10-31-14-6-8-17(32-11-19(24,25)26)15(9-14)16(30)7-3-12-1-4-13(5-2-12)20(27,28)29;1-7(19)9-4-8(20-5-11(13,14)15)2-3-10(9)21-6-12(16,17)18;9-8(10,11)7-3-1-6(5-12)2-4-7;1-2;;;/h1-9H,10-11H2;2-4H,5-6H2,1H3;1-5H;2H,1H3;1H4;;1H2/q;;;;;+1;/p-1/b7-3+;;;;;;
InChIKeyJVRUHYZSBZZLFP-OBVCLNBPSA-M
XLogP9.84
TPSA138.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001050.70
LogP ≤ 59.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze sodium;1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]ethanone;(E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;methane;methanol;4-(trifluoromethyl)benzaldehyde;hydroxide with MolForge

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Related Compounds

(E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 10141189
(E)-1-(2,5-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 7515327
(E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(2-methylphenyl)prop-2-en-1-one
CID 10136775
1-[5-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]ethanone
CID 166624623
(E)-1-[2,5-bis(trifluoromethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 87841560
methane;N-propan-2-yl-2,5-bis(2,2,2-trifluoroethoxy)benzamide
CID 158681446
(E)-3-(4-methylphenyl)-1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-en-1-one
CID 132555327
1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-2-chloroethanone
CID 12050208
1-(2,5-dimethoxyphenyl)ethanone;(E)-1-(2,5-dimethoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one;4-hydroxy-3,5-dimethylbenzaldehyde
CID 159026447
5-ethoxy-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 23035342
(E)-1-(2,5-diethoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 9030348
(E)-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
CID 29058103

Frequently Asked Questions

What is the IUPAC name of sodium;1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]ethanone;(E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;methane;methanol;4-(trifluoromethyl)benzaldehyde;hydroxide?
The IUPAC name of sodium;1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]ethanone;(E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;methane;methanol;4-(trifluoromethyl)benzaldehyde;hydroxide (CID 159038041) is sodium;1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]ethanone;(E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;methane;methanol;4-(trifluoromethyl)benzaldehyde;hydroxide.
What is the SMILES notation for sodium;1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]ethanone;(E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;methane;methanol;4-(trifluoromethyl)benzaldehyde;hydroxide?
The canonical SMILES for sodium;1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]ethanone;(E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;methane;methanol;4-(trifluoromethyl)benzaldehyde;hydroxide is C.CC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F.CO.O=C(/C=C/c1ccc(C(F)(F)F)cc1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F.O=Cc1ccc(C(F)(F)F)cc1.[Na+].[OH-].
What is the InChIKey of sodium;1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]ethanone;(E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;methane;methanol;4-(trifluoromethyl)benzaldehyde;hydroxide?
The InChIKey is JVRUHYZSBZZLFP-OBVCLNBPSA-M. The full InChI is InChI=1S/C20H13F9O3.C12H10F6O3.C8H5F3O.CH4O.CH4.Na.H2O/c21-18(22,23)10-31-14-6-8-17(32-11-19(24,25)26)15(9-14)16(30)7-3-12-1-4-13(5-2-12)20(27,28)29;1-7(19)9-4-8(20-5-11(13,14)15)2-3-10(9)21-6-12(16,17)18;9-8(10,11)7-3-1-6(5-12)2-4-7;1-2;;;/h1-9H,10-11H2;2-4H,5-6H2,1H3;1-5H;2H,1H3;1H4;;1H2/q;;;;;+1;/p-1/b7-3+;;;;;;.
What are the key properties of sodium;1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]ethanone;(E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;methane;methanol;4-(trifluoromethyl)benzaldehyde;hydroxide?
sodium;1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]ethanone;(E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;methane;methanol;4-(trifluoromethyl)benzaldehyde;hydroxide has a molecular weight of 1050.70 g/mol, XLogP of 9.84, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]ethanone;(E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;methane;methanol;4-(trifluoromethyl)benzaldehyde;hydroxide is sourced from PubChem (CID 159038041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).