[2-[(E)-3-cyano-4-[4-(diethylamino)phenyl]-2-oxobut-3-enoxy]-3,5,6-tris[[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxy]oxan-4-yl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate

C76H82N10O11 — CID 89409486

IUPAC[2-[(E)-3-cyano-4-[4-(diethylamino)phenyl]-2-oxobut-3-enoxy]-3,5,6-tris[[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxy]oxan-4-yl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
SMILESCCN(CC)c1ccc(/C=C(\C#N)C(=O)COC2OC(OC(=O)/C(C#N)=C/c3ccc(N(CC)CC)cc3)C(OC(=O)/C(C#N)=C/c3ccc(N(CC)CC)cc3)C(OC(=O)/C(C#N)=C/c3ccc(N(CC)CC)cc3)C2OC(=O)/C(C#N)=C/c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C76H82N10O11/c1-11-82(12-2)62-31-21-52(22-32-62)41-57(46-77)67(87)51-92-75-69(94-72(89)59(48-79)43-54-25-35-64(36-26-54)84(15-5)16-6)68(93-71(88)58(47-78)42-53-23-33-63(34-24-53)83(13-3)14-4)70(95-73(90)60(49-80)44-55-27-37-65(38-28-55)85(17-7)18-8)76(97-75)96-74(91)61(50-81)45-56-29-39-66(40-30-56)86(19-9)20-10/h21-45,68-70,75-76H,11-20,51H2,1-10H3/b57-41+,58-42+,59-43+,60-44+,61-45+
InChIKeyJCYIUWSYIFLIOR-OUJCEFLYSA-N
MW1311.55 g/mol
LogP11.80
Rot. Bonds32

About [2-[(E)-3-cyano-4-[4-(diethylamino)phenyl]-2-oxobut-3-enoxy]-3,5,6-tris[[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxy]oxan-4-yl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate

[2-[(E)-3-cyano-4-[4-(diethylamino)phenyl]-2-oxobut-3-enoxy]-3,5,6-tris[[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxy]oxan-4-yl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate (PubChem CID 89409486) has the molecular formula C76H82N10O11 and a molecular weight of 1311.55 g/mol. Its IUPAC name is [2-[(E)-3-cyano-4-[4-(diethylamino)phenyl]-2-oxobut-3-enoxy]-3,5,6-tris[[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxy]oxan-4-yl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[(E)-3-cyano-4-[4-(diethylamino)phenyl]-2-oxobut-3-enoxy]-3,5,6-tris[[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxy]oxan-4-yl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
PubChem CID89409486
Molecular FormulaC76H82N10O11
Molecular Weight1311.55 g/mol
Exact Mass1310.62
IUPAC Name[2-[(E)-3-cyano-4-[4-(diethylamino)phenyl]-2-oxobut-3-enoxy]-3,5,6-tris[[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxy]oxan-4-yl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
SMILESCCN(CC)c1ccc(/C=C(\C#N)C(=O)COC2OC(OC(=O)/C(C#N)=C/c3ccc(N(CC)CC)cc3)C(OC(=O)/C(C#N)=C/c3ccc(N(CC)CC)cc3)C(OC(=O)/C(C#N)=C/c3ccc(N(CC)CC)cc3)C2OC(=O)/C(C#N)=C/c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C76H82N10O11/c1-11-82(12-2)62-31-21-52(22-32-62)41-57(46-77)67(87)51-92-75-69(94-72(89)59(48-79)43-54-25-35-64(36-26-54)84(15-5)16-6)68(93-71(88)58(47-78)42-53-23-33-63(34-24-53)83(13-3)14-4)70(95-73(90)60(49-80)44-55-27-37-65(38-28-55)85(17-7)18-8)76(97-75)96-74(91)61(50-81)45-56-29-39-66(40-30-56)86(19-9)20-10/h21-45,68-70,75-76H,11-20,51H2,1-10H3/b57-41+,58-42+,59-43+,60-44+,61-45+
InChIKeyJCYIUWSYIFLIOR-OUJCEFLYSA-N
XLogP11.80
TPSA275.88 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds32
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001311.55
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

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': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[(E)-3-cyano-4-[4-(diethylamino)phenyl]-2-oxobut-3-enoxy]-3,5,6-tris[[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxy]oxan-4-yl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate with MolForge

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Related Compounds

ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728
butyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 90475180
[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
2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 46224176
1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 123155418
3-[4-(diethylamino)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 4244992
2-cyano-N-cyclohexyl-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 3674797
(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide;3-methylbutan-1-ol
CID 153371349
[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
2-cyano-3-[4-(diethylamino)phenyl]-N-(2,6-dimethylphenyl)prop-2-enamide
CID 3980372
ethyl 2-cyano-3-[4-[[4-[[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-N-(hydroxymethyl)anilino]methyl]phenyl]methyl-(hydroxymethyl)amino]phenyl]prop-2-enoate
CID 123772182
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

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-3-cyano-4-[4-(diethylamino)phenyl]-2-oxobut-3-enoxy]-3,5,6-tris[[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxy]oxan-4-yl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate?
The IUPAC name of [2-[(E)-3-cyano-4-[4-(diethylamino)phenyl]-2-oxobut-3-enoxy]-3,5,6-tris[[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxy]oxan-4-yl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate (CID 89409486) is [2-[(E)-3-cyano-4-[4-(diethylamino)phenyl]-2-oxobut-3-enoxy]-3,5,6-tris[[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxy]oxan-4-yl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate.
What is the SMILES notation for [2-[(E)-3-cyano-4-[4-(diethylamino)phenyl]-2-oxobut-3-enoxy]-3,5,6-tris[[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxy]oxan-4-yl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate?
The canonical SMILES for [2-[(E)-3-cyano-4-[4-(diethylamino)phenyl]-2-oxobut-3-enoxy]-3,5,6-tris[[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxy]oxan-4-yl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate is CCN(CC)c1ccc(/C=C(\C#N)C(=O)COC2OC(OC(=O)/C(C#N)=C/c3ccc(N(CC)CC)cc3)C(OC(=O)/C(C#N)=C/c3ccc(N(CC)CC)cc3)C(OC(=O)/C(C#N)=C/c3ccc(N(CC)CC)cc3)C2OC(=O)/C(C#N)=C/c2ccc(N(CC)CC)cc2)cc1.
What is the InChIKey of [2-[(E)-3-cyano-4-[4-(diethylamino)phenyl]-2-oxobut-3-enoxy]-3,5,6-tris[[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxy]oxan-4-yl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate?
The InChIKey is JCYIUWSYIFLIOR-OUJCEFLYSA-N. The full InChI is InChI=1S/C76H82N10O11/c1-11-82(12-2)62-31-21-52(22-32-62)41-57(46-77)67(87)51-92-75-69(94-72(89)59(48-79)43-54-25-35-64(36-26-54)84(15-5)16-6)68(93-71(88)58(47-78)42-53-23-33-63(34-24-53)83(13-3)14-4)70(95-73(90)60(49-80)44-55-27-37-65(38-28-55)85(17-7)18-8)76(97-75)96-74(91)61(50-81)45-56-29-39-66(40-30-56)86(19-9)20-10/h21-45,68-70,75-76H,11-20,51H2,1-10H3/b57-41+,58-42+,59-43+,60-44+,61-45+.
What are the key properties of [2-[(E)-3-cyano-4-[4-(diethylamino)phenyl]-2-oxobut-3-enoxy]-3,5,6-tris[[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxy]oxan-4-yl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate?
[2-[(E)-3-cyano-4-[4-(diethylamino)phenyl]-2-oxobut-3-enoxy]-3,5,6-tris[[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxy]oxan-4-yl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate has a molecular weight of 1311.55 g/mol, XLogP of 11.80, 32 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-3-cyano-4-[4-(diethylamino)phenyl]-2-oxobut-3-enoxy]-3,5,6-tris[[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxy]oxan-4-yl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 89409486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).