2-(2-methylprop-2-enoyloxy)ethyl 2-cyano-3-[4-[2-cyanoethyl(2-hydroxyethyl)amino]-2-hydroxyphenyl]prop-2-enoate

C21H23N3O6 — CID 123915590

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 2-cyano-3-[4-[2-cyanoethyl(2-hydroxyethyl)amino]-2-hydroxyphenyl]prop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)C(C#N)=Cc1ccc(N(CCO)CCC#N)cc1O
InChIInChI=1S/C21H23N3O6/c1-15(2)20(27)29-10-11-30-21(28)17(14-23)12-16-4-5-18(13-19(16)26)24(8-9-25)7-3-6-22/h4-5,12-13,25-26H,1,3,7-11H2,2H3
InChIKeyWSDOJCRBVQLQSO-UHFFFAOYSA-N
MW413.43 g/mol
LogP1.67
Rot. Bonds11

About 2-(2-methylprop-2-enoyloxy)ethyl 2-cyano-3-[4-[2-cyanoethyl(2-hydroxyethyl)amino]-2-hydroxyphenyl]prop-2-enoate

2-(2-methylprop-2-enoyloxy)ethyl 2-cyano-3-[4-[2-cyanoethyl(2-hydroxyethyl)amino]-2-hydroxyphenyl]prop-2-enoate (PubChem CID 123915590) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 2-cyano-3-[4-[2-cyanoethyl(2-hydroxyethyl)amino]-2-hydroxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 2-cyano-3-[4-[2-cyanoethyl(2-hydroxyethyl)amino]-2-hydroxyphenyl]prop-2-enoate
PubChem CID123915590
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 2-cyano-3-[4-[2-cyanoethyl(2-hydroxyethyl)amino]-2-hydroxyphenyl]prop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)C(C#N)=Cc1ccc(N(CCO)CCC#N)cc1O
InChIInChI=1S/C21H23N3O6/c1-15(2)20(27)29-10-11-30-21(28)17(14-23)12-16-4-5-18(13-19(16)26)24(8-9-25)7-3-6-22/h4-5,12-13,25-26H,1,3,7-11H2,2H3
InChIKeyWSDOJCRBVQLQSO-UHFFFAOYSA-N
XLogP1.67
TPSA143.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

tert-butyl (E)-2-cyano-3-[6-[2-cyanoethyl(2-hydroxyethyl)amino]-1-benzothiophen-2-yl]prop-2-enoate
CID 139314944
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-prop-2-enoyloxyethyl (E)-2-cyano-3-[4-[3-[2-[3-[4-[(E)-2-cyano-3-oxo-3-(2-prop-2-enoyloxyethoxy)prop-1-enyl]-N-ethyl-3-methylanilino]propyl]phenyl]propyl-ethylamino]-2-methylphenyl]prop-2-enoate
CID 121320931
2-methoxyethyl (Z)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoate
CID 52643206
2-[3-acetamido-4-amino-N-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate
CID 134354679
1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 123155418
2-methoxyethyl (E)-3-(5-bromo-2-fluorophenyl)-2-cyanoprop-2-enoate
CID 6123156
diethyl 5-[3-cyano-4-[4-(diethylamino)-2-hydroxyphenyl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
CID 3991245
2-methylpropyl (E)-2-cyano-3-(2-hydroxyphenyl)prop-2-enoate
CID 139578103
2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 46224176
2-[4-[[4-(2,2-dicyanoethenyl)phenyl]diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate
CID 101222672
2-methoxyethyl (E)-2-cyano-3-(2-iodophenyl)prop-2-enoate
CID 2688488

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 2-cyano-3-[4-[2-cyanoethyl(2-hydroxyethyl)amino]-2-hydroxyphenyl]prop-2-enoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 2-cyano-3-[4-[2-cyanoethyl(2-hydroxyethyl)amino]-2-hydroxyphenyl]prop-2-enoate (CID 123915590) is 2-(2-methylprop-2-enoyloxy)ethyl 2-cyano-3-[4-[2-cyanoethyl(2-hydroxyethyl)amino]-2-hydroxyphenyl]prop-2-enoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 2-cyano-3-[4-[2-cyanoethyl(2-hydroxyethyl)amino]-2-hydroxyphenyl]prop-2-enoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 2-cyano-3-[4-[2-cyanoethyl(2-hydroxyethyl)amino]-2-hydroxyphenyl]prop-2-enoate is C=C(C)C(=O)OCCOC(=O)C(C#N)=Cc1ccc(N(CCO)CCC#N)cc1O.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 2-cyano-3-[4-[2-cyanoethyl(2-hydroxyethyl)amino]-2-hydroxyphenyl]prop-2-enoate?
The InChIKey is WSDOJCRBVQLQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-15(2)20(27)29-10-11-30-21(28)17(14-23)12-16-4-5-18(13-19(16)26)24(8-9-25)7-3-6-22/h4-5,12-13,25-26H,1,3,7-11H2,2H3.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 2-cyano-3-[4-[2-cyanoethyl(2-hydroxyethyl)amino]-2-hydroxyphenyl]prop-2-enoate?
2-(2-methylprop-2-enoyloxy)ethyl 2-cyano-3-[4-[2-cyanoethyl(2-hydroxyethyl)amino]-2-hydroxyphenyl]prop-2-enoate has a molecular weight of 413.43 g/mol, XLogP of 1.67, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl 2-cyano-3-[4-[2-cyanoethyl(2-hydroxyethyl)amino]-2-hydroxyphenyl]prop-2-enoate is sourced from PubChem (CID 123915590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).