methyl 2-[11-[3-(methylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;2,2,2-trifluoroacetic acid

C23H24F3NO5 — CID 139600509

IUPACmethyl 2-[11-[3-(methylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;2,2,2-trifluoroacetic acid
SMILESCNCCC=C1c2ccccc2COc2ccc(CC(=O)OC)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23NO3.C2HF3O2/c1-22-11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24-2;3-2(4,5)1(6)7/h3-4,6-10,12,22H,5,11,13-14H2,1-2H3;(H,6,7)
InChIKeyCZIZLERUQIMDDT-UHFFFAOYSA-N
MW451.44 g/mol
LogP3.97
Rot. Bonds5

About methyl 2-[11-[3-(methylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;2,2,2-trifluoroacetic acid

methyl 2-[11-[3-(methylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;2,2,2-trifluoroacetic acid (PubChem CID 139600509) has the molecular formula C23H24F3NO5 and a molecular weight of 451.44 g/mol. Its IUPAC name is methyl 2-[11-[3-(methylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 2-[11-[3-(methylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;2,2,2-trifluoroacetic acid
PubChem CID139600509
Molecular FormulaC23H24F3NO5
Molecular Weight451.44 g/mol
Exact Mass451.16
IUPAC Namemethyl 2-[11-[3-(methylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;2,2,2-trifluoroacetic acid
SMILESCNCCC=C1c2ccccc2COc2ccc(CC(=O)OC)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23NO3.C2HF3O2/c1-22-11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24-2;3-2(4,5)1(6)7/h3-4,6-10,12,22H,5,11,13-14H2,1-2H3;(H,6,7)
InChIKeyCZIZLERUQIMDDT-UHFFFAOYSA-N
XLogP3.97
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[11-[3-(methylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 2-[11-[3-(methylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;2,2,2-trifluoroacetic acid (CID 139600509) is methyl 2-[11-[3-(methylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 2-[11-[3-(methylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 2-[11-[3-(methylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;2,2,2-trifluoroacetic acid is CNCCC=C1c2ccccc2COc2ccc(CC(=O)OC)cc21.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 2-[11-[3-(methylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;2,2,2-trifluoroacetic acid?
The InChIKey is CZIZLERUQIMDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3.C2HF3O2/c1-22-11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24-2;3-2(4,5)1(6)7/h3-4,6-10,12,22H,5,11,13-14H2,1-2H3;(H,6,7).
What are the key properties of methyl 2-[11-[3-(methylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;2,2,2-trifluoroacetic acid?
methyl 2-[11-[3-(methylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 451.44 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[11-[3-(methylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139600509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).