methyl (E)-3-[2-[[4-[4-[[methyl-[4-phenyl-3-(trifluoromethyl)benzoyl]amino]oxymethyl]phenyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]prop-2-enoate

C40H32F6N2O4 — CID 139382211

IUPACmethyl (E)-3-[2-[[4-[4-[[methyl-[4-phenyl-3-(trifluoromethyl)benzoyl]amino]oxymethyl]phenyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1NCc1ccc(-c2ccc(CON(C)C(=O)c3ccc(-c4ccccc4)c(C(F)(F)F)c3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C40H32F6N2O4/c1-48(38(50)31-17-20-33(28-8-4-3-5-9-28)35(23-31)40(44,45)46)52-25-26-12-15-29(16-13-26)32-19-14-27(22-34(32)39(41,42)43)24-47-36-11-7-6-10-30(36)18-21-37(49)51-2/h3-23,47H,24-25H2,1-2H3/b21-18+
InChIKeyBJDHYNBKOOUHBV-DYTRJAOYSA-N
MW718.69 g/mol
LogP10.06
Rot. Bonds11

About methyl (E)-3-[2-[[4-[4-[[methyl-[4-phenyl-3-(trifluoromethyl)benzoyl]amino]oxymethyl]phenyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]prop-2-enoate

methyl (E)-3-[2-[[4-[4-[[methyl-[4-phenyl-3-(trifluoromethyl)benzoyl]amino]oxymethyl]phenyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]prop-2-enoate (PubChem CID 139382211) has the molecular formula C40H32F6N2O4 and a molecular weight of 718.69 g/mol. Its IUPAC name is methyl (E)-3-[2-[[4-[4-[[methyl-[4-phenyl-3-(trifluoromethyl)benzoyl]amino]oxymethyl]phenyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[[4-[4-[[methyl-[4-phenyl-3-(trifluoromethyl)benzoyl]amino]oxymethyl]phenyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]prop-2-enoate
PubChem CID139382211
Molecular FormulaC40H32F6N2O4
Molecular Weight718.69 g/mol
Exact Mass718.23
IUPAC Namemethyl (E)-3-[2-[[4-[4-[[methyl-[4-phenyl-3-(trifluoromethyl)benzoyl]amino]oxymethyl]phenyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1NCc1ccc(-c2ccc(CON(C)C(=O)c3ccc(-c4ccccc4)c(C(F)(F)F)c3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C40H32F6N2O4/c1-48(38(50)31-17-20-33(28-8-4-3-5-9-28)35(23-31)40(44,45)46)52-25-26-12-15-29(16-13-26)32-19-14-27(22-34(32)39(41,42)43)24-47-36-11-7-6-10-30(36)18-21-37(49)51-2/h3-23,47H,24-25H2,1-2H3/b21-18+
InChIKeyBJDHYNBKOOUHBV-DYTRJAOYSA-N
XLogP10.06
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.69
LogP ≤ 510.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-[[4-[4-[[methyl-[4-phenyl-3-(trifluoromethyl)benzoyl]amino]oxymethyl]phenyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-[[4-[4-[[methyl-[4-phenyl-3-(trifluoromethyl)benzoyl]amino]oxymethyl]phenyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]prop-2-enoate (CID 139382211) is methyl (E)-3-[2-[[4-[4-[[methyl-[4-phenyl-3-(trifluoromethyl)benzoyl]amino]oxymethyl]phenyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[[4-[4-[[methyl-[4-phenyl-3-(trifluoromethyl)benzoyl]amino]oxymethyl]phenyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[[4-[4-[[methyl-[4-phenyl-3-(trifluoromethyl)benzoyl]amino]oxymethyl]phenyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccccc1NCc1ccc(-c2ccc(CON(C)C(=O)c3ccc(-c4ccccc4)c(C(F)(F)F)c3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of methyl (E)-3-[2-[[4-[4-[[methyl-[4-phenyl-3-(trifluoromethyl)benzoyl]amino]oxymethyl]phenyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]prop-2-enoate?
The InChIKey is BJDHYNBKOOUHBV-DYTRJAOYSA-N. The full InChI is InChI=1S/C40H32F6N2O4/c1-48(38(50)31-17-20-33(28-8-4-3-5-9-28)35(23-31)40(44,45)46)52-25-26-12-15-29(16-13-26)32-19-14-27(22-34(32)39(41,42)43)24-47-36-11-7-6-10-30(36)18-21-37(49)51-2/h3-23,47H,24-25H2,1-2H3/b21-18+.
What are the key properties of methyl (E)-3-[2-[[4-[4-[[methyl-[4-phenyl-3-(trifluoromethyl)benzoyl]amino]oxymethyl]phenyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]prop-2-enoate?
methyl (E)-3-[2-[[4-[4-[[methyl-[4-phenyl-3-(trifluoromethyl)benzoyl]amino]oxymethyl]phenyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]prop-2-enoate has a molecular weight of 718.69 g/mol, XLogP of 10.06, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-[[4-[4-[[methyl-[4-phenyl-3-(trifluoromethyl)benzoyl]amino]oxymethyl]phenyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 139382211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).