[2-[[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxymethyl]-3-[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxy-2-[[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]propyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate

C61H68N8O8 — CID 123483711

IUPAC[2-[[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxymethyl]-3-[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxy-2-[[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]propyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
SMILES[C-]#[N+]/C(=C\c1ccc(N(CC)CC)cc1)C(=O)OCC(COC(=O)/C(=C/c1ccc(N(CC)CC)cc1)[N+]#[C-])(COC(=O)/C(C#N)=C/c1ccc(N(CC)CC)cc1)COC(=O)/C(C#N)=C/c1ccc(N(CC)CC)cc1
InChIInChI=1S/C61H68N8O8/c1-11-66(12-2)51-27-19-45(20-28-51)35-49(39-62)57(70)74-41-61(42-75-58(71)50(40-63)36-46-21-29-52(30-22-46)67(13-3)14-4,43-76-59(72)55(64-9)37-47-23-31-53(32-24-47)68(15-5)16-6)44-77-60(73)56(65-10)38-48-25-33-54(34-26-48)69(17-7)18-8/h19-38H,11-18,41-44H2,1-8H3/b49-35+,50-36+,55-37-,56-38-
InChIKeyPNWANSYLVORPSA-GFMZFFGQSA-N
MW1041.26 g/mol
LogP10.67
Rot. Bonds28

About [2-[[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxymethyl]-3-[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxy-2-[[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]propyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate

[2-[[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxymethyl]-3-[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxy-2-[[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]propyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate (PubChem CID 123483711) has the molecular formula C61H68N8O8 and a molecular weight of 1041.26 g/mol. Its IUPAC name is [2-[[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxymethyl]-3-[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxy-2-[[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]propyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxymethyl]-3-[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxy-2-[[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]propyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
PubChem CID123483711
Molecular FormulaC61H68N8O8
Molecular Weight1041.26 g/mol
Exact Mass1040.52
IUPAC Name[2-[[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxymethyl]-3-[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxy-2-[[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]propyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
SMILES[C-]#[N+]/C(=C\c1ccc(N(CC)CC)cc1)C(=O)OCC(COC(=O)/C(=C/c1ccc(N(CC)CC)cc1)[N+]#[C-])(COC(=O)/C(C#N)=C/c1ccc(N(CC)CC)cc1)COC(=O)/C(C#N)=C/c1ccc(N(CC)CC)cc1
InChIInChI=1S/C61H68N8O8/c1-11-66(12-2)51-27-19-45(20-28-51)35-49(39-62)57(70)74-41-61(42-75-58(71)50(40-63)36-46-21-29-52(30-22-46)67(13-3)14-4,43-76-59(72)55(64-9)37-47-23-31-53(32-24-47)68(15-5)16-6)44-77-60(73)56(65-10)38-48-25-33-54(34-26-48)69(17-7)18-8/h19-38H,11-18,41-44H2,1-8H3/b49-35+,50-36+,55-37-,56-38-
InChIKeyPNWANSYLVORPSA-GFMZFFGQSA-N
XLogP10.67
TPSA174.46 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.26
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxymethyl]-3-[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxy-2-[[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]propyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate with MolForge

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Related Compounds

ethyl (E)-2-cyano-3-[4-[2-[3-[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethylanilino]ethyl]-5-[2-[4-[(Z)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-ethylanilino]ethyl]cyclohexyl]ethyl-ethylamino]phenyl]prop-2-enoate
CID 123969468
ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728
3-[4-[(E)-2-cyano-3-[3-[(Z)-3-[4-[di(propan-2-yl)amino]phenyl]-2-isocyanoprop-2-enoyl]oxy-2-[[(Z)-3-[4-[di(propan-2-yl)amino]phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]-2-methylpropoxy]-3-oxoprop-1-enyl]-N-ethylanilino]propanoic acid
CID 123683504
[2-[[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]-2-[[(Z)-2-isocyano-3-[4-[methyl-[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]amino]phenyl]prop-2-enoyl]oxymethyl]butyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 158215775
butyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 90475180
2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 46224176
[2-[[(E)-2-cyano-3-[4-[(3-ethoxy-3-oxopropyl)-ethylamino]phenyl]prop-2-enoyl]oxymethyl]-3-[(E)-2-cyano-3-[4-[ethyl-(3-methoxy-3-oxopropyl)amino]phenyl]prop-2-enoyl]oxy-2-methylpropyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 89409610
[4-[[4-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyphenyl]methyl]phenyl] 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 123934625
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 682401
1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 123155418
ethyl (E)-2-cyano-3-[4-[[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoacetyl]amino]phenyl]prop-2-enoate
CID 6304333
3-acetyloxypropyl-[2-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl]-dimethylazanium
CID 3023173

Frequently Asked Questions

What is the IUPAC name of [2-[[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxymethyl]-3-[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxy-2-[[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]propyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate?
The IUPAC name of [2-[[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxymethyl]-3-[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxy-2-[[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]propyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate (CID 123483711) is [2-[[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxymethyl]-3-[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxy-2-[[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]propyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate.
What is the SMILES notation for [2-[[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxymethyl]-3-[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxy-2-[[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]propyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate?
The canonical SMILES for [2-[[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxymethyl]-3-[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxy-2-[[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]propyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate is [C-]#[N+]/C(=C\c1ccc(N(CC)CC)cc1)C(=O)OCC(COC(=O)/C(=C/c1ccc(N(CC)CC)cc1)[N+]#[C-])(COC(=O)/C(C#N)=C/c1ccc(N(CC)CC)cc1)COC(=O)/C(C#N)=C/c1ccc(N(CC)CC)cc1.
What is the InChIKey of [2-[[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxymethyl]-3-[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxy-2-[[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]propyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate?
The InChIKey is PNWANSYLVORPSA-GFMZFFGQSA-N. The full InChI is InChI=1S/C61H68N8O8/c1-11-66(12-2)51-27-19-45(20-28-51)35-49(39-62)57(70)74-41-61(42-75-58(71)50(40-63)36-46-21-29-52(30-22-46)67(13-3)14-4,43-76-59(72)55(64-9)37-47-23-31-53(32-24-47)68(15-5)16-6)44-77-60(73)56(65-10)38-48-25-33-54(34-26-48)69(17-7)18-8/h19-38H,11-18,41-44H2,1-8H3/b49-35+,50-36+,55-37-,56-38-.
What are the key properties of [2-[[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxymethyl]-3-[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxy-2-[[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]propyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate?
[2-[[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxymethyl]-3-[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxy-2-[[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]propyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate has a molecular weight of 1041.26 g/mol, XLogP of 10.67, 28 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxymethyl]-3-[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxy-2-[[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]propyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 123483711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).