ethyl (E)-3-amino-2-(N,2-diamino-4,5-difluoroanilino)-3-(7-methyl-1-benzofuran-5-yl)prop-2-enoate

C20H20F2N4O3 — CID 178058778

IUPACethyl (E)-3-amino-2-(N,2-diamino-4,5-difluoroanilino)-3-(7-methyl-1-benzofuran-5-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C(\N)c1cc(C)c2occc2c1)N(N)c1cc(F)c(F)cc1N
InChIInChI=1S/C20H20F2N4O3/c1-3-28-20(27)18(26(25)16-9-14(22)13(21)8-15(16)23)17(24)12-6-10(2)19-11(7-12)4-5-29-19/h4-9H,3,23-25H2,1-2H3/b18-17+
InChIKeyVLCDHHWZIIZOFJ-ISLYRVAYSA-N
MW402.40 g/mol
LogP3.17
Rot. Bonds5

About ethyl (E)-3-amino-2-(N,2-diamino-4,5-difluoroanilino)-3-(7-methyl-1-benzofuran-5-yl)prop-2-enoate

ethyl (E)-3-amino-2-(N,2-diamino-4,5-difluoroanilino)-3-(7-methyl-1-benzofuran-5-yl)prop-2-enoate (PubChem CID 178058778) has the molecular formula C20H20F2N4O3 and a molecular weight of 402.40 g/mol. Its IUPAC name is ethyl (E)-3-amino-2-(N,2-diamino-4,5-difluoroanilino)-3-(7-methyl-1-benzofuran-5-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-amino-2-(N,2-diamino-4,5-difluoroanilino)-3-(7-methyl-1-benzofuran-5-yl)prop-2-enoate
PubChem CID178058778
Molecular FormulaC20H20F2N4O3
Molecular Weight402.40 g/mol
Exact Mass402.15
IUPAC Nameethyl (E)-3-amino-2-(N,2-diamino-4,5-difluoroanilino)-3-(7-methyl-1-benzofuran-5-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C(\N)c1cc(C)c2occc2c1)N(N)c1cc(F)c(F)cc1N
InChIInChI=1S/C20H20F2N4O3/c1-3-28-20(27)18(26(25)16-9-14(22)13(21)8-15(16)23)17(24)12-6-10(2)19-11(7-12)4-5-29-19/h4-9H,3,23-25H2,1-2H3/b18-17+
InChIKeyVLCDHHWZIIZOFJ-ISLYRVAYSA-N
XLogP3.17
TPSA120.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-amino-2-(N,2-diamino-4,5-difluoroanilino)but-2-enoate
CID 178059124
ethyl (E)-3-amino-3-(3-chlorophenyl)-2-(N,2-diamino-4,5-dichloroanilino)prop-2-enoate
CID 178059044
ethyl 2-(5,7-difluoro-1-benzofuran-4-yl)-2-hydroxyacetate
CID 117393392
ethyl 2-(1-benzofuran-7-yl)-2-oxoacetate
CID 117310588
(7-methyl-1-benzofuran-5-yl)methanamine
CID 142950179
7-ethyl-1-benzofuran-5-carboxylic acid
CID 83817922
ethyl 2-(4,5-difluoro-2-formylphenyl)-2-oxoacetate
CID 117356921
ethyl 2-(3-fluoro-4,5-dihydroxyphenyl)-2-oxoacetate
CID 117328159
ethyl (Z)-3-(3-amino-4-fluorophenyl)-2-methylbut-2-enoate
CID 58288185
ethyl 2-[7-(3,5-dimethylphenoxy)-1-benzofuran-5-yl]acetate
CID 58820086
bis[2-amino-1-(6-fluoro-1-benzofuran-7-yl)propyl] oxalate
CID 57122066
2-(2-amino-5-ethoxy-4-fluoro-N-methylanilino)acetamide
CID 63592682

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-amino-2-(N,2-diamino-4,5-difluoroanilino)-3-(7-methyl-1-benzofuran-5-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-amino-2-(N,2-diamino-4,5-difluoroanilino)-3-(7-methyl-1-benzofuran-5-yl)prop-2-enoate (CID 178058778) is ethyl (E)-3-amino-2-(N,2-diamino-4,5-difluoroanilino)-3-(7-methyl-1-benzofuran-5-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-amino-2-(N,2-diamino-4,5-difluoroanilino)-3-(7-methyl-1-benzofuran-5-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-amino-2-(N,2-diamino-4,5-difluoroanilino)-3-(7-methyl-1-benzofuran-5-yl)prop-2-enoate is CCOC(=O)/C(=C(\N)c1cc(C)c2occc2c1)N(N)c1cc(F)c(F)cc1N.
What is the InChIKey of ethyl (E)-3-amino-2-(N,2-diamino-4,5-difluoroanilino)-3-(7-methyl-1-benzofuran-5-yl)prop-2-enoate?
The InChIKey is VLCDHHWZIIZOFJ-ISLYRVAYSA-N. The full InChI is InChI=1S/C20H20F2N4O3/c1-3-28-20(27)18(26(25)16-9-14(22)13(21)8-15(16)23)17(24)12-6-10(2)19-11(7-12)4-5-29-19/h4-9H,3,23-25H2,1-2H3/b18-17+.
What are the key properties of ethyl (E)-3-amino-2-(N,2-diamino-4,5-difluoroanilino)-3-(7-methyl-1-benzofuran-5-yl)prop-2-enoate?
ethyl (E)-3-amino-2-(N,2-diamino-4,5-difluoroanilino)-3-(7-methyl-1-benzofuran-5-yl)prop-2-enoate has a molecular weight of 402.40 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-amino-2-(N,2-diamino-4,5-difluoroanilino)-3-(7-methyl-1-benzofuran-5-yl)prop-2-enoate is sourced from PubChem (CID 178058778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).