ethene;(Z)-1-[4-[(Z)-2-(ethylideneamino)-2-(2-propylpiperidin-4-yl)ethenyl]-3-fluoro-5-methylphenyl]-N-methyl-3-[(1Z,4Z,6E)-4-methylcycloocta-1,4,6-trien-1-yl]but-2-en-1-imine;methane;molecular hydrogen;propane

C40H66FN3 — CID 142492536

IUPACethene;(Z)-1-[4-[(Z)-2-(ethylideneamino)-2-(2-propylpiperidin-4-yl)ethenyl]-3-fluoro-5-methylphenyl]-N-methyl-3-[(1Z,4Z,6E)-4-methylcycloocta-1,4,6-trien-1-yl]but-2-en-1-imine;methane;molecular hydrogen;propane
SMILESC.C.C/C=N/C(=C\c1c(C)cc(C(/C=C(C)\C2=C\C/C(C)=C\C=C/C2)=N\C)cc1F)C1CCNC(CCC)C1.C=C.CCC.[H][H]
InChIInChI=1S/C33H44FN3.C3H8.C2H4.2CH4.H2/c1-7-11-29-20-27(16-17-37-29)33(36-8-2)22-30-25(5)18-28(21-31(30)34)32(35-6)19-24(4)26-13-10-9-12-23(3)14-15-26;1-3-2;1-2;;;/h8-10,12,15,18-19,21-22,27,29,37H,7,11,13-14,16-17,20H2,1-6H3;3H2,1-2H3;1-2H2;2*1H4;1H/b10-9-,23-12-,24-19-,26-15+,33-22-,35-32-,36-8+;;;;;
InChIKeyGOXTWLHNLNUBOY-YNFNKXMUSA-N
MW607.99 g/mol
LogP12.06
Rot. Bonds8

About ethene;(Z)-1-[4-[(Z)-2-(ethylideneamino)-2-(2-propylpiperidin-4-yl)ethenyl]-3-fluoro-5-methylphenyl]-N-methyl-3-[(1Z,4Z,6E)-4-methylcycloocta-1,4,6-trien-1-yl]but-2-en-1-imine;methane;molecular hydrogen;propane

ethene;(Z)-1-[4-[(Z)-2-(ethylideneamino)-2-(2-propylpiperidin-4-yl)ethenyl]-3-fluoro-5-methylphenyl]-N-methyl-3-[(1Z,4Z,6E)-4-methylcycloocta-1,4,6-trien-1-yl]but-2-en-1-imine;methane;molecular hydrogen;propane (PubChem CID 142492536) has the molecular formula C40H66FN3 and a molecular weight of 607.99 g/mol. Its IUPAC name is ethene;(Z)-1-[4-[(Z)-2-(ethylideneamino)-2-(2-propylpiperidin-4-yl)ethenyl]-3-fluoro-5-methylphenyl]-N-methyl-3-[(1Z,4Z,6E)-4-methylcycloocta-1,4,6-trien-1-yl]but-2-en-1-imine;methane;molecular hydrogen;propane.

Molecular Properties

Compound Nameethene;(Z)-1-[4-[(Z)-2-(ethylideneamino)-2-(2-propylpiperidin-4-yl)ethenyl]-3-fluoro-5-methylphenyl]-N-methyl-3-[(1Z,4Z,6E)-4-methylcycloocta-1,4,6-trien-1-yl]but-2-en-1-imine;methane;molecular hydrogen;propane
PubChem CID142492536
Molecular FormulaC40H66FN3
Molecular Weight607.99 g/mol
Exact Mass607.52
IUPAC Nameethene;(Z)-1-[4-[(Z)-2-(ethylideneamino)-2-(2-propylpiperidin-4-yl)ethenyl]-3-fluoro-5-methylphenyl]-N-methyl-3-[(1Z,4Z,6E)-4-methylcycloocta-1,4,6-trien-1-yl]but-2-en-1-imine;methane;molecular hydrogen;propane
SMILESC.C.C/C=N/C(=C\c1c(C)cc(C(/C=C(C)\C2=C\C/C(C)=C\C=C/C2)=N\C)cc1F)C1CCNC(CCC)C1.C=C.CCC.[H][H]
InChIInChI=1S/C33H44FN3.C3H8.C2H4.2CH4.H2/c1-7-11-29-20-27(16-17-37-29)33(36-8-2)22-30-25(5)18-28(21-31(30)34)32(35-6)19-24(4)26-13-10-9-12-23(3)14-15-26;1-3-2;1-2;;;/h8-10,12,15,18-19,21-22,27,29,37H,7,11,13-14,16-17,20H2,1-6H3;3H2,1-2H3;1-2H2;2*1H4;1H/b10-9-,23-12-,24-19-,26-15+,33-22-,35-32-,36-8+;;;;;
InChIKeyGOXTWLHNLNUBOY-YNFNKXMUSA-N
XLogP12.06
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.99
LogP ≤ 512.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethene;(Z)-1-[4-[(Z)-2-(ethylideneamino)-2-(2-propylpiperidin-4-yl)ethenyl]-3-fluoro-5-methylphenyl]-N-methyl-3-[(1Z,4Z,6E)-4-methylcycloocta-1,4,6-trien-1-yl]but-2-en-1-imine;methane;molecular hydrogen;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethene;(Z)-1-[4-[(Z)-2-(ethylideneamino)-2-(2-propylpiperidin-4-yl)ethenyl]-3-fluoro-5-methylphenyl]-N-methyl-3-[(1Z,4Z,6E)-4-methylcycloocta-1,4,6-trien-1-yl]but-2-en-1-imine;methane;molecular hydrogen;propane?
The IUPAC name of ethene;(Z)-1-[4-[(Z)-2-(ethylideneamino)-2-(2-propylpiperidin-4-yl)ethenyl]-3-fluoro-5-methylphenyl]-N-methyl-3-[(1Z,4Z,6E)-4-methylcycloocta-1,4,6-trien-1-yl]but-2-en-1-imine;methane;molecular hydrogen;propane (CID 142492536) is ethene;(Z)-1-[4-[(Z)-2-(ethylideneamino)-2-(2-propylpiperidin-4-yl)ethenyl]-3-fluoro-5-methylphenyl]-N-methyl-3-[(1Z,4Z,6E)-4-methylcycloocta-1,4,6-trien-1-yl]but-2-en-1-imine;methane;molecular hydrogen;propane.
What is the SMILES notation for ethene;(Z)-1-[4-[(Z)-2-(ethylideneamino)-2-(2-propylpiperidin-4-yl)ethenyl]-3-fluoro-5-methylphenyl]-N-methyl-3-[(1Z,4Z,6E)-4-methylcycloocta-1,4,6-trien-1-yl]but-2-en-1-imine;methane;molecular hydrogen;propane?
The canonical SMILES for ethene;(Z)-1-[4-[(Z)-2-(ethylideneamino)-2-(2-propylpiperidin-4-yl)ethenyl]-3-fluoro-5-methylphenyl]-N-methyl-3-[(1Z,4Z,6E)-4-methylcycloocta-1,4,6-trien-1-yl]but-2-en-1-imine;methane;molecular hydrogen;propane is C.C.C/C=N/C(=C\c1c(C)cc(C(/C=C(C)\C2=C\C/C(C)=C\C=C/C2)=N\C)cc1F)C1CCNC(CCC)C1.C=C.CCC.[H][H].
What is the InChIKey of ethene;(Z)-1-[4-[(Z)-2-(ethylideneamino)-2-(2-propylpiperidin-4-yl)ethenyl]-3-fluoro-5-methylphenyl]-N-methyl-3-[(1Z,4Z,6E)-4-methylcycloocta-1,4,6-trien-1-yl]but-2-en-1-imine;methane;molecular hydrogen;propane?
The InChIKey is GOXTWLHNLNUBOY-YNFNKXMUSA-N. The full InChI is InChI=1S/C33H44FN3.C3H8.C2H4.2CH4.H2/c1-7-11-29-20-27(16-17-37-29)33(36-8-2)22-30-25(5)18-28(21-31(30)34)32(35-6)19-24(4)26-13-10-9-12-23(3)14-15-26;1-3-2;1-2;;;/h8-10,12,15,18-19,21-22,27,29,37H,7,11,13-14,16-17,20H2,1-6H3;3H2,1-2H3;1-2H2;2*1H4;1H/b10-9-,23-12-,24-19-,26-15+,33-22-,35-32-,36-8+;;;;;.
What are the key properties of ethene;(Z)-1-[4-[(Z)-2-(ethylideneamino)-2-(2-propylpiperidin-4-yl)ethenyl]-3-fluoro-5-methylphenyl]-N-methyl-3-[(1Z,4Z,6E)-4-methylcycloocta-1,4,6-trien-1-yl]but-2-en-1-imine;methane;molecular hydrogen;propane?
ethene;(Z)-1-[4-[(Z)-2-(ethylideneamino)-2-(2-propylpiperidin-4-yl)ethenyl]-3-fluoro-5-methylphenyl]-N-methyl-3-[(1Z,4Z,6E)-4-methylcycloocta-1,4,6-trien-1-yl]but-2-en-1-imine;methane;molecular hydrogen;propane has a molecular weight of 607.99 g/mol, XLogP of 12.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;(Z)-1-[4-[(Z)-2-(ethylideneamino)-2-(2-propylpiperidin-4-yl)ethenyl]-3-fluoro-5-methylphenyl]-N-methyl-3-[(1Z,4Z,6E)-4-methylcycloocta-1,4,6-trien-1-yl]but-2-en-1-imine;methane;molecular hydrogen;propane is sourced from PubChem (CID 142492536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).