ethane;(3Z,7E)-7-(1-ethoxyethylidene)-4-ethyl-3-(fluoromethylidene)undec-4-en-2-imine;ethyl 2-[4-(3-tert-butyl-2-methyl-5-propanoylphenyl)piperazin-1-yl]acetate

C42H70FN3O4 — CID 143227177

IUPACethane;(3Z,7E)-7-(1-ethoxyethylidene)-4-ethyl-3-(fluoromethylidene)undec-4-en-2-imine;ethyl 2-[4-(3-tert-butyl-2-methyl-5-propanoylphenyl)piperazin-1-yl]acetate
SMILESCC.CCOC(=O)CN1CCN(c2cc(C(=O)CC)cc(C(C)(C)C)c2C)CC1.[H]/N=C(C)/C(=C\F)C(=CC/C(CCCC)=C(\C)OCC)CC
InChIInChI=1S/C22H34N2O3.C18H30FNO.C2H6/c1-7-20(25)17-13-18(22(4,5)6)16(3)19(14-17)24-11-9-23(10-12-24)15-21(26)27-8-2;1-6-9-10-17(15(5)21-8-3)12-11-16(7-2)18(13-19)14(4)20;1-2/h13-14H,7-12,15H2,1-6H3;11,13,20H,6-10,12H2,1-5H3;1-2H3/b;16-11?,17-15+,18-13+,20-14+;
InChIKeyIESHBWPLVJCJTQ-UTHOQDADSA-N
MW700.04 g/mol
LogP10.70
Rot. Bonds16

About ethane;(3Z,7E)-7-(1-ethoxyethylidene)-4-ethyl-3-(fluoromethylidene)undec-4-en-2-imine;ethyl 2-[4-(3-tert-butyl-2-methyl-5-propanoylphenyl)piperazin-1-yl]acetate

ethane;(3Z,7E)-7-(1-ethoxyethylidene)-4-ethyl-3-(fluoromethylidene)undec-4-en-2-imine;ethyl 2-[4-(3-tert-butyl-2-methyl-5-propanoylphenyl)piperazin-1-yl]acetate (PubChem CID 143227177) has the molecular formula C42H70FN3O4 and a molecular weight of 700.04 g/mol. Its IUPAC name is ethane;(3Z,7E)-7-(1-ethoxyethylidene)-4-ethyl-3-(fluoromethylidene)undec-4-en-2-imine;ethyl 2-[4-(3-tert-butyl-2-methyl-5-propanoylphenyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethane;(3Z,7E)-7-(1-ethoxyethylidene)-4-ethyl-3-(fluoromethylidene)undec-4-en-2-imine;ethyl 2-[4-(3-tert-butyl-2-methyl-5-propanoylphenyl)piperazin-1-yl]acetate
PubChem CID143227177
Molecular FormulaC42H70FN3O4
Molecular Weight700.04 g/mol
Exact Mass699.54
IUPAC Nameethane;(3Z,7E)-7-(1-ethoxyethylidene)-4-ethyl-3-(fluoromethylidene)undec-4-en-2-imine;ethyl 2-[4-(3-tert-butyl-2-methyl-5-propanoylphenyl)piperazin-1-yl]acetate
SMILESCC.CCOC(=O)CN1CCN(c2cc(C(=O)CC)cc(C(C)(C)C)c2C)CC1.[H]/N=C(C)/C(=C\F)C(=CC/C(CCCC)=C(\C)OCC)CC
InChIInChI=1S/C22H34N2O3.C18H30FNO.C2H6/c1-7-20(25)17-13-18(22(4,5)6)16(3)19(14-17)24-11-9-23(10-12-24)15-21(26)27-8-2;1-6-9-10-17(15(5)21-8-3)12-11-16(7-2)18(13-19)14(4)20;1-2/h13-14H,7-12,15H2,1-6H3;11,13,20H,6-10,12H2,1-5H3;1-2H3/b;16-11?,17-15+,18-13+,20-14+;
InChIKeyIESHBWPLVJCJTQ-UTHOQDADSA-N
XLogP10.70
TPSA82.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.04
LogP ≤ 510.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;(3Z,7E)-7-(1-ethoxyethylidene)-4-ethyl-3-(fluoromethylidene)undec-4-en-2-imine;ethyl 2-[4-(3-tert-butyl-2-methyl-5-propanoylphenyl)piperazin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;(3Z,7E)-7-(1-ethoxyethylidene)-4-ethyl-3-(fluoromethylidene)undec-4-en-2-imine;ethyl 2-[4-(3-tert-butyl-2-methyl-5-propanoylphenyl)piperazin-1-yl]acetate?
The IUPAC name of ethane;(3Z,7E)-7-(1-ethoxyethylidene)-4-ethyl-3-(fluoromethylidene)undec-4-en-2-imine;ethyl 2-[4-(3-tert-butyl-2-methyl-5-propanoylphenyl)piperazin-1-yl]acetate (CID 143227177) is ethane;(3Z,7E)-7-(1-ethoxyethylidene)-4-ethyl-3-(fluoromethylidene)undec-4-en-2-imine;ethyl 2-[4-(3-tert-butyl-2-methyl-5-propanoylphenyl)piperazin-1-yl]acetate.
What is the SMILES notation for ethane;(3Z,7E)-7-(1-ethoxyethylidene)-4-ethyl-3-(fluoromethylidene)undec-4-en-2-imine;ethyl 2-[4-(3-tert-butyl-2-methyl-5-propanoylphenyl)piperazin-1-yl]acetate?
The canonical SMILES for ethane;(3Z,7E)-7-(1-ethoxyethylidene)-4-ethyl-3-(fluoromethylidene)undec-4-en-2-imine;ethyl 2-[4-(3-tert-butyl-2-methyl-5-propanoylphenyl)piperazin-1-yl]acetate is CC.CCOC(=O)CN1CCN(c2cc(C(=O)CC)cc(C(C)(C)C)c2C)CC1.[H]/N=C(C)/C(=C\F)C(=CC/C(CCCC)=C(\C)OCC)CC.
What is the InChIKey of ethane;(3Z,7E)-7-(1-ethoxyethylidene)-4-ethyl-3-(fluoromethylidene)undec-4-en-2-imine;ethyl 2-[4-(3-tert-butyl-2-methyl-5-propanoylphenyl)piperazin-1-yl]acetate?
The InChIKey is IESHBWPLVJCJTQ-UTHOQDADSA-N. The full InChI is InChI=1S/C22H34N2O3.C18H30FNO.C2H6/c1-7-20(25)17-13-18(22(4,5)6)16(3)19(14-17)24-11-9-23(10-12-24)15-21(26)27-8-2;1-6-9-10-17(15(5)21-8-3)12-11-16(7-2)18(13-19)14(4)20;1-2/h13-14H,7-12,15H2,1-6H3;11,13,20H,6-10,12H2,1-5H3;1-2H3/b;16-11?,17-15+,18-13+,20-14+;.
What are the key properties of ethane;(3Z,7E)-7-(1-ethoxyethylidene)-4-ethyl-3-(fluoromethylidene)undec-4-en-2-imine;ethyl 2-[4-(3-tert-butyl-2-methyl-5-propanoylphenyl)piperazin-1-yl]acetate?
ethane;(3Z,7E)-7-(1-ethoxyethylidene)-4-ethyl-3-(fluoromethylidene)undec-4-en-2-imine;ethyl 2-[4-(3-tert-butyl-2-methyl-5-propanoylphenyl)piperazin-1-yl]acetate has a molecular weight of 700.04 g/mol, XLogP of 10.70, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z,7E)-7-(1-ethoxyethylidene)-4-ethyl-3-(fluoromethylidene)undec-4-en-2-imine;ethyl 2-[4-(3-tert-butyl-2-methyl-5-propanoylphenyl)piperazin-1-yl]acetate is sourced from PubChem (CID 143227177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).