ethyl 2-[6-(benzhydrylideneamino)-5-methyl-1-benzofuran-3-yl]acetate

C26H23NO3 — CID 162195258

IUPACethyl 2-[6-(benzhydrylideneamino)-5-methyl-1-benzofuran-3-yl]acetate
SMILESCCOC(=O)Cc1coc2cc(N=C(c3ccccc3)c3ccccc3)c(C)cc12
InChIInChI=1S/C26H23NO3/c1-3-29-25(28)15-21-17-30-24-16-23(18(2)14-22(21)24)27-26(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-14,16-17H,3,15H2,1-2H3
InChIKeyOYBAQKLNJKLYFW-UHFFFAOYSA-N
MW397.47 g/mol
LogP6.02
Rot. Bonds6

About ethyl 2-[6-(benzhydrylideneamino)-5-methyl-1-benzofuran-3-yl]acetate

ethyl 2-[6-(benzhydrylideneamino)-5-methyl-1-benzofuran-3-yl]acetate (PubChem CID 162195258) has the molecular formula C26H23NO3 and a molecular weight of 397.47 g/mol. Its IUPAC name is ethyl 2-[6-(benzhydrylideneamino)-5-methyl-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(benzhydrylideneamino)-5-methyl-1-benzofuran-3-yl]acetate
PubChem CID162195258
Molecular FormulaC26H23NO3
Molecular Weight397.47 g/mol
Exact Mass397.17
IUPAC Nameethyl 2-[6-(benzhydrylideneamino)-5-methyl-1-benzofuran-3-yl]acetate
SMILESCCOC(=O)Cc1coc2cc(N=C(c3ccccc3)c3ccccc3)c(C)cc12
InChIInChI=1S/C26H23NO3/c1-3-29-25(28)15-21-17-30-24-16-23(18(2)14-22(21)24)27-26(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-14,16-17H,3,15H2,1-2H3
InChIKeyOYBAQKLNJKLYFW-UHFFFAOYSA-N
XLogP6.02
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(6-bromo-5-methyl-1-benzofuran-3-yl)acetate
CID 162195256
ethyl 2-(5-iodo-6-methyl-1-benzofuran-3-yl)acetate
CID 161350114
ethyl 2-(6-phenylmethoxy-1-benzofuran-3-yl)acetate
CID 91423659
ethyl 2-(6-chloro-1-benzofuran-3-yl)acetate
CID 12936152
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251987
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251815
ethyl 2-[6-(3-methoxyphenoxy)benzo[f][1]benzofuran-3-yl]acetate
CID 158821566
ethyl 2-[5-(2-bromoethoxy)-1-benzofuran-3-yl]acetate
CID 168752670
[2-(4-ethoxyanilino)-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7252001
(3-oxobenzo[f]chromen-1-yl)methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251817
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251943
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7630670

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(benzhydrylideneamino)-5-methyl-1-benzofuran-3-yl]acetate?
The IUPAC name of ethyl 2-[6-(benzhydrylideneamino)-5-methyl-1-benzofuran-3-yl]acetate (CID 162195258) is ethyl 2-[6-(benzhydrylideneamino)-5-methyl-1-benzofuran-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(benzhydrylideneamino)-5-methyl-1-benzofuran-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-(benzhydrylideneamino)-5-methyl-1-benzofuran-3-yl]acetate is CCOC(=O)Cc1coc2cc(N=C(c3ccccc3)c3ccccc3)c(C)cc12.
What is the InChIKey of ethyl 2-[6-(benzhydrylideneamino)-5-methyl-1-benzofuran-3-yl]acetate?
The InChIKey is OYBAQKLNJKLYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO3/c1-3-29-25(28)15-21-17-30-24-16-23(18(2)14-22(21)24)27-26(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-14,16-17H,3,15H2,1-2H3.
What are the key properties of ethyl 2-[6-(benzhydrylideneamino)-5-methyl-1-benzofuran-3-yl]acetate?
ethyl 2-[6-(benzhydrylideneamino)-5-methyl-1-benzofuran-3-yl]acetate has a molecular weight of 397.47 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(benzhydrylideneamino)-5-methyl-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 162195258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).