ethyl 2-[2-amino-5-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenoxy]acetate

C22H20N4O4 — CID 59180927

IUPACethyl 2-[2-amino-5-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenoxy]acetate
SMILES[C-]#[N+]C1=C(/C=C/c2ccc(N)c(OCC(=O)OCC)c2)C(C)(C)O/C1=C(\C#N)[N+]#[C-]
InChIInChI=1S/C22H20N4O4/c1-6-28-19(27)13-29-18-11-14(8-10-16(18)24)7-9-15-20(26-5)21(17(12-23)25-4)30-22(15,2)3/h7-11H,6,13,24H2,1-3H3/b9-7+,21-17+
InChIKeyXZRMPXAJRWSNHS-PFHPZTIBSA-N
MW404.43 g/mol
LogP3.86
Rot. Bonds6

About ethyl 2-[2-amino-5-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenoxy]acetate

ethyl 2-[2-amino-5-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenoxy]acetate (PubChem CID 59180927) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is ethyl 2-[2-amino-5-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-amino-5-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenoxy]acetate
PubChem CID59180927
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Nameethyl 2-[2-amino-5-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenoxy]acetate
SMILES[C-]#[N+]C1=C(/C=C/c2ccc(N)c(OCC(=O)OCC)c2)C(C)(C)O/C1=C(\C#N)[N+]#[C-]
InChIInChI=1S/C22H20N4O4/c1-6-28-19(27)13-29-18-11-14(8-10-16(18)24)7-9-15-20(26-5)21(17(12-23)25-4)30-22(15,2)3/h7-11H,6,13,24H2,1-3H3/b9-7+,21-17+
InChIKeyXZRMPXAJRWSNHS-PFHPZTIBSA-N
XLogP3.86
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-[2-amino-5-[2-[5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenoxy]hexanoate
CID 72536695
(2Z)-2-[cyano(isocyano)methylidene]-4-[(E)-2-[4-[22-[4-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenyl]-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]phenyl]ethenyl]-5,5-dimethylfuran-3-carbonitrile
CID 87688323
ethyl 2-(2-amino-5-chlorophenoxy)acetate
CID 62305338
ethyl (Z)-2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 10496860
N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[(5E)-4-isocyano-5-(1-isocyanoethylidene)-2,2-dimethylfuran-3-yl]ethenyl]phenyl]ethenyl]-3-methoxyaniline
CID 148793658
ethyl 2-(2-amino-4-cyanophenoxy)acetate
CID 61388704
ethyl 2-[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-ethoxyphenoxy]acetate
CID 6244063
ethyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 968872
2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoic acid
CID 70275472
ethyl 2-[2-(1-cyanoprop-1-en-2-yl)-5-methoxyphenoxy]acetate
CID 67323793
ethyl 2-[2-cyano-4-(2-hydroxyethyl)phenoxy]acetate
CID 18620086
ethyl 2-[2-cyano-4-(trifluoromethyl)phenoxy]acetate
CID 59825201

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-amino-5-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-amino-5-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenoxy]acetate (CID 59180927) is ethyl 2-[2-amino-5-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-amino-5-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-amino-5-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenoxy]acetate is [C-]#[N+]C1=C(/C=C/c2ccc(N)c(OCC(=O)OCC)c2)C(C)(C)O/C1=C(\C#N)[N+]#[C-].
What is the InChIKey of ethyl 2-[2-amino-5-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenoxy]acetate?
The InChIKey is XZRMPXAJRWSNHS-PFHPZTIBSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-6-28-19(27)13-29-18-11-14(8-10-16(18)24)7-9-15-20(26-5)21(17(12-23)25-4)30-22(15,2)3/h7-11H,6,13,24H2,1-3H3/b9-7+,21-17+.
What are the key properties of ethyl 2-[2-amino-5-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenoxy]acetate?
ethyl 2-[2-amino-5-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenoxy]acetate has a molecular weight of 404.43 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-amino-5-[(E)-2-[(5E)-5-[cyano(isocyano)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]phenoxy]acetate is sourced from PubChem (CID 59180927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).