ethyl 2-[4-[4-[(3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-ylidene)amino]phenyl]phenyl]imino-3,3,3-trifluoropropanoate

C22H18F6N2O4 — CID 4583722

IUPACethyl 2-[4-[4-[(3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-ylidene)amino]phenyl]phenyl]imino-3,3,3-trifluoropropanoate
SMILESCCOC(=O)/C(=N\c1ccc(-c2ccc(/N=C(\C(=O)OCC)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C22H18F6N2O4/c1-3-33-19(31)17(21(23,24)25)29-15-9-5-13(6-10-15)14-7-11-16(12-8-14)30-18(22(26,27)28)20(32)34-4-2/h5-12H,3-4H2,1-2H3/b29-17+,30-18+
InChIKeyXGGPBDUHXRYYDM-YAGSLNJISA-N
MW488.38 g/mol
LogP5.75
Rot. Bonds7

About ethyl 2-[4-[4-[(3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-ylidene)amino]phenyl]phenyl]imino-3,3,3-trifluoropropanoate

ethyl 2-[4-[4-[(3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-ylidene)amino]phenyl]phenyl]imino-3,3,3-trifluoropropanoate (PubChem CID 4583722) has the molecular formula C22H18F6N2O4 and a molecular weight of 488.38 g/mol. Its IUPAC name is ethyl 2-[4-[4-[(3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-ylidene)amino]phenyl]phenyl]imino-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[4-[(3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-ylidene)amino]phenyl]phenyl]imino-3,3,3-trifluoropropanoate
PubChem CID4583722
Molecular FormulaC22H18F6N2O4
Molecular Weight488.38 g/mol
Exact Mass488.12
IUPAC Nameethyl 2-[4-[4-[(3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-ylidene)amino]phenyl]phenyl]imino-3,3,3-trifluoropropanoate
SMILESCCOC(=O)/C(=N\c1ccc(-c2ccc(/N=C(\C(=O)OCC)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C22H18F6N2O4/c1-3-33-19(31)17(21(23,24)25)29-15-9-5-13(6-10-15)14-7-11-16(12-8-14)30-18(22(26,27)28)20(32)34-4-2/h5-12H,3-4H2,1-2H3/b29-17+,30-18+
InChIKeyXGGPBDUHXRYYDM-YAGSLNJISA-N
XLogP5.75
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.38
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-[(3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-ylidene)amino]phenyl]phenyl]imino-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl 2-[4-[4-[(3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-ylidene)amino]phenyl]phenyl]imino-3,3,3-trifluoropropanoate (CID 4583722) is ethyl 2-[4-[4-[(3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-ylidene)amino]phenyl]phenyl]imino-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl 2-[4-[4-[(3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-ylidene)amino]phenyl]phenyl]imino-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl 2-[4-[4-[(3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-ylidene)amino]phenyl]phenyl]imino-3,3,3-trifluoropropanoate is CCOC(=O)/C(=N\c1ccc(-c2ccc(/N=C(\C(=O)OCC)C(F)(F)F)cc2)cc1)C(F)(F)F.
What is the InChIKey of ethyl 2-[4-[4-[(3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-ylidene)amino]phenyl]phenyl]imino-3,3,3-trifluoropropanoate?
The InChIKey is XGGPBDUHXRYYDM-YAGSLNJISA-N. The full InChI is InChI=1S/C22H18F6N2O4/c1-3-33-19(31)17(21(23,24)25)29-15-9-5-13(6-10-15)14-7-11-16(12-8-14)30-18(22(26,27)28)20(32)34-4-2/h5-12H,3-4H2,1-2H3/b29-17+,30-18+.
What are the key properties of ethyl 2-[4-[4-[(3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-ylidene)amino]phenyl]phenyl]imino-3,3,3-trifluoropropanoate?
ethyl 2-[4-[4-[(3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-ylidene)amino]phenyl]phenyl]imino-3,3,3-trifluoropropanoate has a molecular weight of 488.38 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-[(3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-ylidene)amino]phenyl]phenyl]imino-3,3,3-trifluoropropanoate is sourced from PubChem (CID 4583722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).