ethyl 5-amino-4-cyano-3-(furan-2-yl)-2-(4-nitrobenzoyl)hex-4-enoate

C20H19N3O6 — CID 5051128

IUPACethyl 5-amino-4-cyano-3-(furan-2-yl)-2-(4-nitrobenzoyl)hex-4-enoate
SMILESCCOC(=O)C(C(=O)c1ccc([N+](=O)[O-])cc1)C(C(C#N)=C(C)N)c1ccco1
InChIInChI=1S/C20H19N3O6/c1-3-28-20(25)18(19(24)13-6-8-14(9-7-13)23(26)27)17(15(11-21)12(2)22)16-5-4-10-29-16/h4-10,17-18H,3,22H2,1-2H3
InChIKeyKXGXTPJORJIIDP-UHFFFAOYSA-N
MW397.39 g/mol
LogP3.09
Rot. Bonds8

About ethyl 5-amino-4-cyano-3-(furan-2-yl)-2-(4-nitrobenzoyl)hex-4-enoate

ethyl 5-amino-4-cyano-3-(furan-2-yl)-2-(4-nitrobenzoyl)hex-4-enoate (PubChem CID 5051128) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-(furan-2-yl)-2-(4-nitrobenzoyl)hex-4-enoate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-3-(furan-2-yl)-2-(4-nitrobenzoyl)hex-4-enoate
PubChem CID5051128
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Nameethyl 5-amino-4-cyano-3-(furan-2-yl)-2-(4-nitrobenzoyl)hex-4-enoate
SMILESCCOC(=O)C(C(=O)c1ccc([N+](=O)[O-])cc1)C(C(C#N)=C(C)N)c1ccco1
InChIInChI=1S/C20H19N3O6/c1-3-28-20(25)18(19(24)13-6-8-14(9-7-13)23(26)27)17(15(11-21)12(2)22)16-5-4-10-29-16/h4-10,17-18H,3,22H2,1-2H3
InChIKeyKXGXTPJORJIIDP-UHFFFAOYSA-N
XLogP3.09
TPSA149.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R,3R,4S)-4-cyano-3-(furan-2-yl)-5-imino-2-(4-nitrobenzoyl)hexanoate
CID 7392679
[(1S)-2-[(R)-acetyloxy(furan-2-yl)methyl]-1-(furan-2-yl)-3-(4-nitrophenyl)-3-oxopropyl] acetate
CID 139246576
ethyl 2-(furan-2-yl)-3-nitropropanoate
CID 101230332
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629
ethyl 2-acetyl-3-(4-nitrophenyl)butanoate
CID 18371049
ethyl 2-cyano-2,3,3-trimethyl-4-(4-nitrophenyl)-4-oxobutanoate
CID 10381184
diethyl 2-[(1S)-1-(furan-2-yl)-3-oxobutyl]propanedioate
CID 12966059
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
diethyl 2-[1-(4-nitrophenyl)pentyl]propanedioate
CID 11792240
ethyl 2-(benzhydrylideneamino)-3-(4-nitrophenyl)propanoate
CID 11101480
[(3S)-3-di(propan-2-yloxy)phosphoryl-3-(furan-2-yl)propyl] 4-nitrobenzoate
CID 23659682
[1,2-bis(furan-2-yl)-2-oxoethyl] 4-nitrobenzoate
CID 71473178

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-(furan-2-yl)-2-(4-nitrobenzoyl)hex-4-enoate?
The IUPAC name of ethyl 5-amino-4-cyano-3-(furan-2-yl)-2-(4-nitrobenzoyl)hex-4-enoate (CID 5051128) is ethyl 5-amino-4-cyano-3-(furan-2-yl)-2-(4-nitrobenzoyl)hex-4-enoate.
What is the SMILES notation for ethyl 5-amino-4-cyano-3-(furan-2-yl)-2-(4-nitrobenzoyl)hex-4-enoate?
The canonical SMILES for ethyl 5-amino-4-cyano-3-(furan-2-yl)-2-(4-nitrobenzoyl)hex-4-enoate is CCOC(=O)C(C(=O)c1ccc([N+](=O)[O-])cc1)C(C(C#N)=C(C)N)c1ccco1.
What is the InChIKey of ethyl 5-amino-4-cyano-3-(furan-2-yl)-2-(4-nitrobenzoyl)hex-4-enoate?
The InChIKey is KXGXTPJORJIIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-3-28-20(25)18(19(24)13-6-8-14(9-7-13)23(26)27)17(15(11-21)12(2)22)16-5-4-10-29-16/h4-10,17-18H,3,22H2,1-2H3.
What are the key properties of ethyl 5-amino-4-cyano-3-(furan-2-yl)-2-(4-nitrobenzoyl)hex-4-enoate?
ethyl 5-amino-4-cyano-3-(furan-2-yl)-2-(4-nitrobenzoyl)hex-4-enoate has a molecular weight of 397.39 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-cyano-3-(furan-2-yl)-2-(4-nitrobenzoyl)hex-4-enoate is sourced from PubChem (CID 5051128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).