ethyl (Z)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C21H17F3N2O5 — CID 46497662

IUPACethyl (Z)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C(=C/c1cccc(C(F)(F)F)c1)NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H17F3N2O5/c1-2-31-20(28)18(13-15-6-3-7-16(11-15)21(22,23)24)25-19(27)10-9-14-5-4-8-17(12-14)26(29)30/h3-13H,2H2,1H3,(H,25,27)/b10-9+,18-13-
InChIKeyVBXPDPWYUPUHGX-WRJNCIKXSA-N
MW434.37 g/mol
LogP4.35
Rot. Bonds7

About ethyl (Z)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

ethyl (Z)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 46497662) has the molecular formula C21H17F3N2O5 and a molecular weight of 434.37 g/mol. Its IUPAC name is ethyl (Z)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID46497662
Molecular FormulaC21H17F3N2O5
Molecular Weight434.37 g/mol
Exact Mass434.11
IUPAC Nameethyl (Z)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C(=C/c1cccc(C(F)(F)F)c1)NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H17F3N2O5/c1-2-31-20(28)18(13-15-6-3-7-16(11-15)21(22,23)24)25-19(27)10-9-14-5-4-8-17(12-14)26(29)30/h3-13H,2H2,1H3,(H,25,27)/b10-9+,18-13-
InChIKeyVBXPDPWYUPUHGX-WRJNCIKXSA-N
XLogP4.35
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate
CID 6054731
(3-nitrophenyl)methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 35564482
(E)-3-(3-nitrophenyl)-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 86653069
N-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 2887493
(E)-3-(3-nitrophenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 43008648
ethyl 2-acetamido-3-(4-nitrophenyl)prop-2-enoate
CID 2908560
ethyl 3-oxo-5-[3-(trifluoromethyl)phenyl]pent-4-enoate
CID 159565178
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3-nitrophenyl)prop-2-enoate
CID 4056547
(E)-3-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 26594345
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 2904522
ethyl 4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoate
CID 3386200
methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]acetate
CID 5060069

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl (Z)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 46497662) is ethyl (Z)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is CCOC(=O)/C(=C/c1cccc(C(F)(F)F)c1)NC(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl (Z)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is VBXPDPWYUPUHGX-WRJNCIKXSA-N. The full InChI is InChI=1S/C21H17F3N2O5/c1-2-31-20(28)18(13-15-6-3-7-16(11-15)21(22,23)24)25-19(27)10-9-14-5-4-8-17(12-14)26(29)30/h3-13H,2H2,1H3,(H,25,27)/b10-9+,18-13-.
What are the key properties of ethyl (Z)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
ethyl (Z)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 434.37 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 46497662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).