ethyl (E)-3-[2-[1-[benzoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propyl]phenyl]prop-2-enoate

C29H28F3NO3 — CID 162371506

IUPACethyl (E)-3-[2-[1-[benzoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccccc1C(CC)N(Cc1ccccc1C(F)(F)F)C(=O)c1ccccc1
InChIInChI=1S/C29H28F3NO3/c1-3-26(24-16-10-8-12-21(24)18-19-27(34)36-4-2)33(28(35)22-13-6-5-7-14-22)20-23-15-9-11-17-25(23)29(30,31)32/h5-19,26H,3-4,20H2,1-2H3/b19-18+
InChIKeyHMIVHHZHBNQCHX-VHEBQXMUSA-N
MW495.54 g/mol
LogP7.08
Rot. Bonds9

About ethyl (E)-3-[2-[1-[benzoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propyl]phenyl]prop-2-enoate

ethyl (E)-3-[2-[1-[benzoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propyl]phenyl]prop-2-enoate (PubChem CID 162371506) has the molecular formula C29H28F3NO3 and a molecular weight of 495.54 g/mol. Its IUPAC name is ethyl (E)-3-[2-[1-[benzoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-[1-[benzoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propyl]phenyl]prop-2-enoate
PubChem CID162371506
Molecular FormulaC29H28F3NO3
Molecular Weight495.54 g/mol
Exact Mass495.20
IUPAC Nameethyl (E)-3-[2-[1-[benzoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccccc1C(CC)N(Cc1ccccc1C(F)(F)F)C(=O)c1ccccc1
InChIInChI=1S/C29H28F3NO3/c1-3-26(24-16-10-8-12-21(24)18-19-27(34)36-4-2)33(28(35)22-13-6-5-7-14-22)20-23-15-9-11-17-25(23)29(30,31)32/h5-19,26H,3-4,20H2,1-2H3/b19-18+
InChIKeyHMIVHHZHBNQCHX-VHEBQXMUSA-N
XLogP7.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.54
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
CID 118246686
(E)-3-[2-[[benzoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]prop-2-enoic acid
CID 162371528
4-(3-ethoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)benzoic acid
CID 169481061
ethyl 3-[2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate
CID 169480754
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850901
ethyl (E)-3-[2-[(1R)-1-(oxiren-2-ylmethoxy)propyl]phenyl]prop-2-enoate
CID 163435412
ethyl 2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]butanoate
CID 62394555
ethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoate
CID 91155486
ethyl (E)-4-[benzoyl-(1-ethoxy-1-oxopropan-2-yl)amino]but-2-enoate
CID 135074179
ethyl 3-[2-amino-4-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 91009964
(E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid
CID 22301101
ethyl (Z)-3-[2-(3-oxobutyl)phenyl]prop-2-enoate
CID 101402562

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-[1-[benzoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-[1-[benzoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propyl]phenyl]prop-2-enoate (CID 162371506) is ethyl (E)-3-[2-[1-[benzoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-[1-[benzoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-[1-[benzoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propyl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccccc1C(CC)N(Cc1ccccc1C(F)(F)F)C(=O)c1ccccc1.
What is the InChIKey of ethyl (E)-3-[2-[1-[benzoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propyl]phenyl]prop-2-enoate?
The InChIKey is HMIVHHZHBNQCHX-VHEBQXMUSA-N. The full InChI is InChI=1S/C29H28F3NO3/c1-3-26(24-16-10-8-12-21(24)18-19-27(34)36-4-2)33(28(35)22-13-6-5-7-14-22)20-23-15-9-11-17-25(23)29(30,31)32/h5-19,26H,3-4,20H2,1-2H3/b19-18+.
What are the key properties of ethyl (E)-3-[2-[1-[benzoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propyl]phenyl]prop-2-enoate?
ethyl (E)-3-[2-[1-[benzoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propyl]phenyl]prop-2-enoate has a molecular weight of 495.54 g/mol, XLogP of 7.08, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-[1-[benzoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propyl]phenyl]prop-2-enoate is sourced from PubChem (CID 162371506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).