2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate

C21H30N2O5 — CID 46224176

IUPAC2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
SMILESCCN(CC)c1ccc(/C=C(\C#N)C(=O)OCCOCCOCCOC)cc1
InChIInChI=1S/C21H30N2O5/c1-4-23(5-2)20-8-6-18(7-9-20)16-19(17-22)21(24)28-15-14-27-13-12-26-11-10-25-3/h6-9,16H,4-5,10-15H2,1-3H3/b19-16+
InChIKeyPBSSMWBMMHIDMY-KNTRCKAVSA-N
MW390.48 g/mol
LogP2.66
Rot. Bonds14

About 2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate

2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate (PubChem CID 46224176) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Name2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
PubChem CID46224176
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
SMILESCCN(CC)c1ccc(/C=C(\C#N)C(=O)OCCOCCOCCOC)cc1
InChIInChI=1S/C21H30N2O5/c1-4-23(5-2)20-8-6-18(7-9-20)16-19(17-22)21(24)28-15-14-27-13-12-26-11-10-25-3/h6-9,16H,4-5,10-15H2,1-3H3/b19-16+
InChIKeyPBSSMWBMMHIDMY-KNTRCKAVSA-N
XLogP2.66
TPSA81.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate?
The IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate (CID 46224176) is 2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate.
What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate?
The canonical SMILES for 2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate is CCN(CC)c1ccc(/C=C(\C#N)C(=O)OCCOCCOCCOC)cc1.
What is the InChIKey of 2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate?
The InChIKey is PBSSMWBMMHIDMY-KNTRCKAVSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-4-23(5-2)20-8-6-18(7-9-20)16-19(17-22)21(24)28-15-14-27-13-12-26-11-10-25-3/h6-9,16H,4-5,10-15H2,1-3H3/b19-16+.
What are the key properties of 2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate?
2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate has a molecular weight of 390.48 g/mol, XLogP of 2.66, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 46224176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).