ethyl (E)-4-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)phenyl]-4-iminobut-2-enoate

C20H17Cl2F3N2O2 — CID 143192048

IUPACethyl (E)-4-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)phenyl]-4-iminobut-2-enoate
SMILES[H]/N=C(\C=C\C(=O)OCC)c1ccc(C(F)(F)F)cc1NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H17Cl2F3N2O2/c1-2-29-19(28)8-7-17(26)15-6-4-13(20(23,24)25)9-18(15)27-11-12-3-5-14(21)10-16(12)22/h3-10,26-27H,2,11H2,1H3/b8-7+,26-17+
InChIKeyAXFBIWHLLRQSPX-MASRVGJZSA-N
MW445.27 g/mol
LogP6.11
Rot. Bonds7

About ethyl (E)-4-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)phenyl]-4-iminobut-2-enoate

ethyl (E)-4-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)phenyl]-4-iminobut-2-enoate (PubChem CID 143192048) has the molecular formula C20H17Cl2F3N2O2 and a molecular weight of 445.27 g/mol. Its IUPAC name is ethyl (E)-4-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)phenyl]-4-iminobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)phenyl]-4-iminobut-2-enoate
PubChem CID143192048
Molecular FormulaC20H17Cl2F3N2O2
Molecular Weight445.27 g/mol
Exact Mass444.06
IUPAC Nameethyl (E)-4-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)phenyl]-4-iminobut-2-enoate
SMILES[H]/N=C(\C=C\C(=O)OCC)c1ccc(C(F)(F)F)cc1NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H17Cl2F3N2O2/c1-2-29-19(28)8-7-17(26)15-6-4-13(20(23,24)25)9-18(15)27-11-12-3-5-14(21)10-16(12)22/h3-10,26-27H,2,11H2,1H3/b8-7+,26-17+
InChIKeyAXFBIWHLLRQSPX-MASRVGJZSA-N
XLogP6.11
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.27
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N'-amino-4-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)phenyl]-4-iminobut-2-enimidamide
CID 143191976
methyl (E)-4-[2-[(2,4-dichlorophenyl)methylamino]-4-methylsulfonylphenyl]-4-iminobut-2-enoate
CID 143192011
2-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)phenyl]-2-iminoacetohydrazide
CID 143191952
ethyl (E)-4-[(2,4-dichlorophenyl)methylamino]-4-oxobut-2-enoate
CID 46762442
methyl 4-chloro-2-[(2,4-dichlorophenyl)methylamino]benzoate
CID 43230186
ethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]acetate
CID 146013675
ethyl 2-[2-[(2,4-dichlorophenyl)methylamino]-4-(1-formyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-iminoacetate
CID 130444234
2-[2-[(4-chloro-2-methylphenyl)methylamino]phenyl]-2-iminoacetaldehyde
CID 143179345
2-[2-[(2,4-dichlorophenyl)methylamino]-4-sulfanylphenyl]-2-iminoacetohydrazide
CID 143191965
methyl 2-[(2,4-dichlorophenyl)methylamino]-5-methylbenzoate
CID 43679189
ethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 4928794
ethyl N-[2-amino-3-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
CID 146202085

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)phenyl]-4-iminobut-2-enoate?
The IUPAC name of ethyl (E)-4-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)phenyl]-4-iminobut-2-enoate (CID 143192048) is ethyl (E)-4-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)phenyl]-4-iminobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)phenyl]-4-iminobut-2-enoate?
The canonical SMILES for ethyl (E)-4-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)phenyl]-4-iminobut-2-enoate is [H]/N=C(\C=C\C(=O)OCC)c1ccc(C(F)(F)F)cc1NCc1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl (E)-4-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)phenyl]-4-iminobut-2-enoate?
The InChIKey is AXFBIWHLLRQSPX-MASRVGJZSA-N. The full InChI is InChI=1S/C20H17Cl2F3N2O2/c1-2-29-19(28)8-7-17(26)15-6-4-13(20(23,24)25)9-18(15)27-11-12-3-5-14(21)10-16(12)22/h3-10,26-27H,2,11H2,1H3/b8-7+,26-17+.
What are the key properties of ethyl (E)-4-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)phenyl]-4-iminobut-2-enoate?
ethyl (E)-4-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)phenyl]-4-iminobut-2-enoate has a molecular weight of 445.27 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[2-[(2,4-dichlorophenyl)methylamino]-4-(trifluoromethyl)phenyl]-4-iminobut-2-enoate is sourced from PubChem (CID 143192048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).