2-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]ethyl 2-(trifluoromethyl)prop-2-enoate

C21H19F3N2O4 — CID 54147521

IUPAC2-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]ethyl 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OCCN(C)c1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1)C(F)(F)F
InChIInChI=1S/C21H19F3N2O4/c1-15(21(22,23)24)20(27)30-14-13-25(2)18-9-5-16(6-10-18)3-4-17-7-11-19(12-8-17)26(28)29/h3-12H,1,13-14H2,2H3
InChIKeyOFLBYHRYPBDROK-UHFFFAOYSA-N
MW420.39 g/mol
LogP4.86
Rot. Bonds8

About 2-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]ethyl 2-(trifluoromethyl)prop-2-enoate

2-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]ethyl 2-(trifluoromethyl)prop-2-enoate (PubChem CID 54147521) has the molecular formula C21H19F3N2O4 and a molecular weight of 420.39 g/mol. Its IUPAC name is 2-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]ethyl 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name2-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]ethyl 2-(trifluoromethyl)prop-2-enoate
PubChem CID54147521
Molecular FormulaC21H19F3N2O4
Molecular Weight420.39 g/mol
Exact Mass420.13
IUPAC Name2-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]ethyl 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OCCN(C)c1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1)C(F)(F)F
InChIInChI=1S/C21H19F3N2O4/c1-15(21(22,23)24)20(27)30-14-13-25(2)18-9-5-16(6-10-18)3-4-17-7-11-19(12-8-17)26(28)29/h3-12H,1,13-14H2,2H3
InChIKeyOFLBYHRYPBDROK-UHFFFAOYSA-N
XLogP4.86
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]ethyl 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of 2-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]ethyl 2-(trifluoromethyl)prop-2-enoate (CID 54147521) is 2-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]ethyl 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for 2-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]ethyl 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for 2-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]ethyl 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OCCN(C)c1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1)C(F)(F)F.
What is the InChIKey of 2-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]ethyl 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is OFLBYHRYPBDROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O4/c1-15(21(22,23)24)20(27)30-14-13-25(2)18-9-5-16(6-10-18)3-4-17-7-11-19(12-8-17)26(28)29/h3-12H,1,13-14H2,2H3.
What are the key properties of 2-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]ethyl 2-(trifluoromethyl)prop-2-enoate?
2-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]ethyl 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 420.39 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-methyl-4-[2-(4-nitrophenyl)ethenyl]anilino]ethyl 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 54147521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).