2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-[N-[(Z)-1-(3-ethylphenyl)prop-1-enyl]-C-methylcarbonimidoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid;ethane

C36H42F6N2O3 — CID 142803303

About 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-[N-[(Z)-1-(3-ethylphenyl)prop-1-enyl]-C-methylcarbonimidoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid;ethane

2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-[N-[(Z)-1-(3-ethylphenyl)prop-1-enyl]-C-methylcarbonimidoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid;ethane (PubChem CID 142803303) has the molecular formula C36H42F6N2O3 and a molecular weight of 664.73 g/mol. Its IUPAC name is 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-[N-[(Z)-1-(3-ethylphenyl)prop-1-enyl]-C-methylcarbonimidoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid;ethane.

Molecular Properties

• Compound Name: 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-[N-[(Z)-1-(3-ethylphenyl)prop-1-enyl]-C-methylcarbonimidoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid;ethane
• PubChem CID: 142803303
• Molecular Formula: C36H42F6N2O3
• Molecular Weight: 664.73 g/mol
• Exact Mass: 664.31
• IUPAC Name: 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-[N-[(Z)-1-(3-ethylphenyl)prop-1-enyl]-C-methylcarbonimidoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid;ethane
• SMILES: C/C=C(\N=C(/C)N(CCc1ccc(OC(C)(C)C(=O)O)cc1)Cc1ccc(C(F)(F)F)cc1C(F)(F)F)c1cccc(CC)c1.CC
• InChI: InChI=1S/C34H36F6N2O3.C2H6/c1-6-23-9-8-10-25(19-23)30(7-2)41-22(3)42(18-17-24-11-15-28(16-12-24)45-32(4,5)31(43)44)21-26-13-14-27(33(35,36)37)20-29(26)34(38,39)40;1-2/h7-16,19-20H,6,17-18,21H2,1-5H3,(H,43,44);1-2H3/b30-7-,41-22+
• InChIKey: HRZOKBLZPWKCPS-DSZKQNIOSA-N
• XLogP: 10.08
• TPSA: 62.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.73
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-[N-[(Z)-1-(3-ethylphenyl)prop-1-enyl]-C-methylcarbonimidoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid;ethane?

The IUPAC name of 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-[N-[(Z)-1-(3-ethylphenyl)prop-1-enyl]-C-methylcarbonimidoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid;ethane (CID 142803303) is 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-[N-[(Z)-1-(3-ethylphenyl)prop-1-enyl]-C-methylcarbonimidoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid;ethane.

What is the SMILES notation for 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-[N-[(Z)-1-(3-ethylphenyl)prop-1-enyl]-C-methylcarbonimidoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid;ethane?

The canonical SMILES for 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-[N-[(Z)-1-(3-ethylphenyl)prop-1-enyl]-C-methylcarbonimidoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid;ethane is C/C=C(\N=C(/C)N(CCc1ccc(OC(C)(C)C(=O)O)cc1)Cc1ccc(C(F)(F)F)cc1C(F)(F)F)c1cccc(CC)c1.CC.

What is the InChIKey of 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-[N-[(Z)-1-(3-ethylphenyl)prop-1-enyl]-C-methylcarbonimidoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid;ethane?

The InChIKey is HRZOKBLZPWKCPS-DSZKQNIOSA-N. The full InChI is InChI=1S/C34H36F6N2O3.C2H6/c1-6-23-9-8-10-25(19-23)30(7-2)41-22(3)42(18-17-24-11-15-28(16-12-24)45-32(4,5)31(43)44)21-26-13-14-27(33(35,36)37)20-29(26)34(38,39)40;1-2/h7-16,19-20H,6,17-18,21H2,1-5H3,(H,43,44);1-2H3/b30-7-,41-22+;.

What are the key properties of 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-[N-[(Z)-1-(3-ethylphenyl)prop-1-enyl]-C-methylcarbonimidoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid;ethane?

2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-[N-[(Z)-1-(3-ethylphenyl)prop-1-enyl]-C-methylcarbonimidoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid;ethane has a molecular weight of 664.73 g/mol, XLogP of 10.08, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-[N-[(Z)-1-(3-ethylphenyl)prop-1-enyl]-C-methylcarbonimidoyl]amino]ethyl]phenoxy]-2-methylpropanoic acid;ethane is sourced from PubChem (CID 142803303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).