ethyl (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoate;3-hydroperoxyperoxyprop-1-yne

C27H32N2O6 — CID 160818434

IUPACethyl (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoate;3-hydroperoxyperoxyprop-1-yne
SMILESC#CCOOOO.CCOC(=O)/C=C/c1cccc(/C(=C/CN2CCCC2)c2ccc(C)cc2)n1
InChIInChI=1S/C24H28N2O2.C3H4O4/c1-3-28-24(27)14-13-21-7-6-8-23(25-21)22(15-18-26-16-4-5-17-26)20-11-9-19(2)10-12-20;1-2-3-5-7-6-4/h6-15H,3-5,16-18H2,1-2H3;1,4H,3H2/b14-13+,22-15+;
InChIKeySFFHRBNWHHQQJK-FLAYHHQISA-N
MW480.56 g/mol
LogP4.47
Rot. Bonds10

About ethyl (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoate;3-hydroperoxyperoxyprop-1-yne

ethyl (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoate;3-hydroperoxyperoxyprop-1-yne (PubChem CID 160818434) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is ethyl (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoate;3-hydroperoxyperoxyprop-1-yne.

Molecular Properties

Compound Nameethyl (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoate;3-hydroperoxyperoxyprop-1-yne
PubChem CID160818434
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Nameethyl (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoate;3-hydroperoxyperoxyprop-1-yne
SMILESC#CCOOOO.CCOC(=O)/C=C/c1cccc(/C(=C/CN2CCCC2)c2ccc(C)cc2)n1
InChIInChI=1S/C24H28N2O2.C3H4O4/c1-3-28-24(27)14-13-21-7-6-8-23(25-21)22(15-18-26-16-4-5-17-26)20-11-9-19(2)10-12-20;1-2-3-5-7-6-4/h6-15H,3-5,16-18H2,1-2H3;1,4H,3H2/b14-13+,22-15+;
InChIKeySFFHRBNWHHQQJK-FLAYHHQISA-N
XLogP4.47
TPSA90.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoate;3-hydroperoxyperoxyprop-1-yne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoate;3-hydroperoxyperoxyprop-1-yne?
The IUPAC name of ethyl (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoate;3-hydroperoxyperoxyprop-1-yne (CID 160818434) is ethyl (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoate;3-hydroperoxyperoxyprop-1-yne.
What is the SMILES notation for ethyl (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoate;3-hydroperoxyperoxyprop-1-yne?
The canonical SMILES for ethyl (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoate;3-hydroperoxyperoxyprop-1-yne is C#CCOOOO.CCOC(=O)/C=C/c1cccc(/C(=C/CN2CCCC2)c2ccc(C)cc2)n1.
What is the InChIKey of ethyl (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoate;3-hydroperoxyperoxyprop-1-yne?
The InChIKey is SFFHRBNWHHQQJK-FLAYHHQISA-N. The full InChI is InChI=1S/C24H28N2O2.C3H4O4/c1-3-28-24(27)14-13-21-7-6-8-23(25-21)22(15-18-26-16-4-5-17-26)20-11-9-19(2)10-12-20;1-2-3-5-7-6-4/h6-15H,3-5,16-18H2,1-2H3;1,4H,3H2/b14-13+,22-15+;.
What are the key properties of ethyl (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoate;3-hydroperoxyperoxyprop-1-yne?
ethyl (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoate;3-hydroperoxyperoxyprop-1-yne has a molecular weight of 480.56 g/mol, XLogP of 4.47, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoate;3-hydroperoxyperoxyprop-1-yne is sourced from PubChem (CID 160818434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).