diethoxymethoxyethane;[(2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-ethyloxidanium;1-(4-methylphenyl)ethanone;(E)-1,3,3-triethoxyprop-1-ene;trifluoroborane;fluoride

C50H73BF4O9 — CID 161166954

IUPACdiethoxymethoxyethane;[(2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-ethyloxidanium;1-(4-methylphenyl)ethanone;(E)-1,3,3-triethoxyprop-1-ene;trifluoroborane;fluoride
SMILESCC(=O)c1ccc(C)cc1.CCO/C(=C/C=C/C=C/C(=[O+]\CC)c1ccc(C)cc1)c1ccc(C)cc1.CCO/C=C/C(OCC)OCC.CCOC(OCC)OCC.FB(F)F.[F-]
InChIInChI=1S/C25H29O2.C9H18O3.C9H10O.C7H16O3.BF3.FH/c1-5-26-24(22-16-12-20(3)13-17-22)10-8-7-9-11-25(27-6-2)23-18-14-21(4)15-19-23;1-4-10-8-7-9(11-5-2)12-6-3;1-7-3-5-9(6-4-7)8(2)10;1-4-8-7(9-5-2)10-6-3;2-1(3)4;/h7-19H,5-6H2,1-4H3;7-9H,4-6H2,1-3H3;3-6H,1-2H3;7H,4-6H2,1-3H3;;1H/q+1;;;;;/p-1/b8-7+,11-9+,24-10+;8-7+;;;;
InChIKeyUQQZODYXLHIEKQ-CCIMQKABSA-M
MW904.93 g/mol
LogP9.63
Rot. Bonds22

About diethoxymethoxyethane;[(2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-ethyloxidanium;1-(4-methylphenyl)ethanone;(E)-1,3,3-triethoxyprop-1-ene;trifluoroborane;fluoride

diethoxymethoxyethane;[(2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-ethyloxidanium;1-(4-methylphenyl)ethanone;(E)-1,3,3-triethoxyprop-1-ene;trifluoroborane;fluoride (PubChem CID 161166954) has the molecular formula C50H73BF4O9 and a molecular weight of 904.93 g/mol. Its IUPAC name is diethoxymethoxyethane;[(2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-ethyloxidanium;1-(4-methylphenyl)ethanone;(E)-1,3,3-triethoxyprop-1-ene;trifluoroborane;fluoride.

Molecular Properties

Compound Namediethoxymethoxyethane;[(2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-ethyloxidanium;1-(4-methylphenyl)ethanone;(E)-1,3,3-triethoxyprop-1-ene;trifluoroborane;fluoride
PubChem CID161166954
Molecular FormulaC50H73BF4O9
Molecular Weight904.93 g/mol
Exact Mass904.53
IUPAC Namediethoxymethoxyethane;[(2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-ethyloxidanium;1-(4-methylphenyl)ethanone;(E)-1,3,3-triethoxyprop-1-ene;trifluoroborane;fluoride
SMILESCC(=O)c1ccc(C)cc1.CCO/C(=C/C=C/C=C/C(=[O+]\CC)c1ccc(C)cc1)c1ccc(C)cc1.CCO/C=C/C(OCC)OCC.CCOC(OCC)OCC.FB(F)F.[F-]
InChIInChI=1S/C25H29O2.C9H18O3.C9H10O.C7H16O3.BF3.FH/c1-5-26-24(22-16-12-20(3)13-17-22)10-8-7-9-11-25(27-6-2)23-18-14-21(4)15-19-23;1-4-10-8-7-9(11-5-2)12-6-3;1-7-3-5-9(6-4-7)8(2)10;1-4-8-7(9-5-2)10-6-3;2-1(3)4;/h7-19H,5-6H2,1-4H3;7-9H,4-6H2,1-3H3;3-6H,1-2H3;7H,4-6H2,1-3H3;;1H/q+1;;;;;/p-1/b8-7+,11-9+,24-10+;8-7+;;;;
InChIKeyUQQZODYXLHIEKQ-CCIMQKABSA-M
XLogP9.63
TPSA92.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.93
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze diethoxymethoxyethane;[(2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-ethyloxidanium;1-(4-methylphenyl)ethanone;(E)-1,3,3-triethoxyprop-1-ene;trifluoroborane;fluoride with MolForge

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Related Compounds

(2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trien-1-one
CID 142144913
[7-ethoxy-1,7-bis(4-methoxyphenyl)hepta-2,4,6-trienylidene]-diethylazanium tetrafluoroborate
CID 131737664
diethyl 2-[(4-methylbenzoyl)amino]propanedioate
CID 17447783
1-(4-methylphenyl)ethanone;hydrochloride
CID 172692328
sodium (2Z,4E)-1-ethoxy-6-(4-methylphenyl)-1,6-dioxohexa-2,4-dien-2-olate
CID 23721071
1-[4-[(1R)-1-ethoxyethyl]phenyl]ethanone
CID 124500301
ethyl (E)-2-(4-methylphenyl)but-2-enoate
CID 88506230
methyl-(4-methylphenyl)diazene;bis(1-(4-methylphenyl)ethanone)
CID 159441223
3-(4-acetylphenyl)-2-ethoxyprop-2-enoic acid
CID 139651231
ethyl 2-(4-acetylanilino)propanoate
CID 62004850
ethyl 3-(4-acetylphenyl)-2-chloropropanoate
CID 19752452
N-(1-amino-2-methylbutyl)-4-methylbenzamide
CID 18770723

Frequently Asked Questions

What is the IUPAC name of diethoxymethoxyethane;[(2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-ethyloxidanium;1-(4-methylphenyl)ethanone;(E)-1,3,3-triethoxyprop-1-ene;trifluoroborane;fluoride?
The IUPAC name of diethoxymethoxyethane;[(2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-ethyloxidanium;1-(4-methylphenyl)ethanone;(E)-1,3,3-triethoxyprop-1-ene;trifluoroborane;fluoride (CID 161166954) is diethoxymethoxyethane;[(2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-ethyloxidanium;1-(4-methylphenyl)ethanone;(E)-1,3,3-triethoxyprop-1-ene;trifluoroborane;fluoride.
What is the SMILES notation for diethoxymethoxyethane;[(2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-ethyloxidanium;1-(4-methylphenyl)ethanone;(E)-1,3,3-triethoxyprop-1-ene;trifluoroborane;fluoride?
The canonical SMILES for diethoxymethoxyethane;[(2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-ethyloxidanium;1-(4-methylphenyl)ethanone;(E)-1,3,3-triethoxyprop-1-ene;trifluoroborane;fluoride is CC(=O)c1ccc(C)cc1.CCO/C(=C/C=C/C=C/C(=[O+]\CC)c1ccc(C)cc1)c1ccc(C)cc1.CCO/C=C/C(OCC)OCC.CCOC(OCC)OCC.FB(F)F.[F-].
What is the InChIKey of diethoxymethoxyethane;[(2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-ethyloxidanium;1-(4-methylphenyl)ethanone;(E)-1,3,3-triethoxyprop-1-ene;trifluoroborane;fluoride?
The InChIKey is UQQZODYXLHIEKQ-CCIMQKABSA-M. The full InChI is InChI=1S/C25H29O2.C9H18O3.C9H10O.C7H16O3.BF3.FH/c1-5-26-24(22-16-12-20(3)13-17-22)10-8-7-9-11-25(27-6-2)23-18-14-21(4)15-19-23;1-4-10-8-7-9(11-5-2)12-6-3;1-7-3-5-9(6-4-7)8(2)10;1-4-8-7(9-5-2)10-6-3;2-1(3)4;/h7-19H,5-6H2,1-4H3;7-9H,4-6H2,1-3H3;3-6H,1-2H3;7H,4-6H2,1-3H3;;1H/q+1;;;;;/p-1/b8-7+,11-9+,24-10+;8-7+;;;;.
What are the key properties of diethoxymethoxyethane;[(2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-ethyloxidanium;1-(4-methylphenyl)ethanone;(E)-1,3,3-triethoxyprop-1-ene;trifluoroborane;fluoride?
diethoxymethoxyethane;[(2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-ethyloxidanium;1-(4-methylphenyl)ethanone;(E)-1,3,3-triethoxyprop-1-ene;trifluoroborane;fluoride has a molecular weight of 904.93 g/mol, XLogP of 9.63, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxymethoxyethane;[(2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-ethyloxidanium;1-(4-methylphenyl)ethanone;(E)-1,3,3-triethoxyprop-1-ene;trifluoroborane;fluoride is sourced from PubChem (CID 161166954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).