1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate

C25H30N2O6 — CID 123155418

IUPAC1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)C)OC(=O)C(C#N)=Cc1ccc(N(CC)CC)cc1
InChIInChI=1S/C25H30N2O6/c1-7-27(8-2)21-11-9-19(10-12-21)13-20(14-26)25(30)33-22(15-31-23(28)17(3)4)16-32-24(29)18(5)6/h9-13,22H,3,5,7-8,15-16H2,1-2,4,6H3
InChIKeyFZNNSZYPKVNIEL-UHFFFAOYSA-N
MW454.52 g/mol
LogP3.59
Rot. Bonds12

About 1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate

1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate (PubChem CID 123155418) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is 1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Name1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
PubChem CID123155418
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)C)OC(=O)C(C#N)=Cc1ccc(N(CC)CC)cc1
InChIInChI=1S/C25H30N2O6/c1-7-27(8-2)21-11-9-19(10-12-21)13-20(14-26)25(30)33-22(15-31-23(28)17(3)4)16-32-24(29)18(5)6/h9-13,22H,3,5,7-8,15-16H2,1-2,4,6H3
InChIKeyFZNNSZYPKVNIEL-UHFFFAOYSA-N
XLogP3.59
TPSA105.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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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
2-[(E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoyl]oxypropyl (E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoate
CID 71260623
2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 46224176
[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-[4-[[4-(2,2-dicyanoethenyl)phenyl]diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate
CID 101222672
(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
3-acetyloxypropyl-[2-[2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl]-dimethylazanium
CID 3023173
2-(2-methylprop-2-enoyloxy)ethyl (E)-3-[4-[[3-[4-[(Z)-2-amino-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]-N-methylanilino]-5-[4-[(E)-2-cyano-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]-N-methylanilino]cyclohexyl]-methylamino]phenyl]-2-cyanoprop-2-enoate
CID 140629223
[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
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

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate?
The IUPAC name of 1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate (CID 123155418) is 1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate.
What is the SMILES notation for 1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate?
The canonical SMILES for 1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate is C=C(C)C(=O)OCC(COC(=O)C(=C)C)OC(=O)C(C#N)=Cc1ccc(N(CC)CC)cc1.
What is the InChIKey of 1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate?
The InChIKey is FZNNSZYPKVNIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-7-27(8-2)21-11-9-19(10-12-21)13-20(14-26)25(30)33-22(15-31-23(28)17(3)4)16-32-24(29)18(5)6/h9-13,22H,3,5,7-8,15-16H2,1-2,4,6H3.
What are the key properties of 1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate?
1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate has a molecular weight of 454.52 g/mol, XLogP of 3.59, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 123155418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).