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

C48H54N4O8 — CID 121320931

IUPAC2-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
SMILESC=CC(=O)OCCOC(=O)/C(C#N)=C/c1ccc(N(CC)CCCc2ccccc2CCCN(CC)c2ccc(/C=C(\C#N)C(=O)OCCOC(=O)C=C)c(C)c2)cc1C
InChIInChI=1S/C48H54N4O8/c1-7-45(53)57-25-27-59-47(55)41(33-49)31-39-19-21-43(29-35(39)5)51(9-3)23-13-17-37-15-11-12-16-38(37)18-14-24-52(10-4)44-22-20-40(36(6)30-44)32-42(34-50)48(56)60-28-26-58-46(54)8-2/h7-8,11-12,15-16,19-22,29-32H,1-2,9-10,13-14,17-18,23-28H2,3-6H3/b41-31+,42-32+
InChIKeyVJPVOFHRJOIAFT-LFOSYLFNSA-N
MW814.98 g/mol
LogP7.58
Rot. Bonds24

About 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

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 (PubChem CID 121320931) has the molecular formula C48H54N4O8 and a molecular weight of 814.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID121320931
Molecular FormulaC48H54N4O8
Molecular Weight814.98 g/mol
Exact Mass814.39
IUPAC Name2-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
SMILESC=CC(=O)OCCOC(=O)/C(C#N)=C/c1ccc(N(CC)CCCc2ccccc2CCCN(CC)c2ccc(/C=C(\C#N)C(=O)OCCOC(=O)C=C)c(C)c2)cc1C
InChIInChI=1S/C48H54N4O8/c1-7-45(53)57-25-27-59-47(55)41(33-49)31-39-19-21-43(29-35(39)5)51(9-3)23-13-17-37-15-11-12-16-38(37)18-14-24-52(10-4)44-22-20-40(36(6)30-44)32-42(34-50)48(56)60-28-26-58-46(54)8-2/h7-8,11-12,15-16,19-22,29-32H,1-2,9-10,13-14,17-18,23-28H2,3-6H3/b41-31+,42-32+
InChIKeyVJPVOFHRJOIAFT-LFOSYLFNSA-N
XLogP7.58
TPSA159.26 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.98
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)OCCOC(=O)/C(C#N)=C/c1ccc(N(CC)CCCc2ccccc2CCCN(CC)c2ccc(/C=C(\C#N)C(=O)OCCOC(=O)C=C)c(C)c2)cc1C.
What is the InChIKey of 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?
The InChIKey is VJPVOFHRJOIAFT-LFOSYLFNSA-N. The full InChI is InChI=1S/C48H54N4O8/c1-7-45(53)57-25-27-59-47(55)41(33-49)31-39-19-21-43(29-35(39)5)51(9-3)23-13-17-37-15-11-12-16-38(37)18-14-24-52(10-4)44-22-20-40(36(6)30-44)32-42(34-50)48(56)60-28-26-58-46(54)8-2/h7-8,11-12,15-16,19-22,29-32H,1-2,9-10,13-14,17-18,23-28H2,3-6H3/b41-31+,42-32+.
What are the key properties of 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?
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 has a molecular weight of 814.98 g/mol, XLogP of 7.58, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121320931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).