[3-hydroxy-4-[(E)-3-(4-morpholin-4-ylphenyl)prop-2-enoyl]phenyl] pyrrolidine-1-carboxylate

C24H26N2O5 — CID 134130045

IUPAC[3-hydroxy-4-[(E)-3-(4-morpholin-4-ylphenyl)prop-2-enoyl]phenyl] pyrrolidine-1-carboxylate
SMILESO=C(/C=C/c1ccc(N2CCOCC2)cc1)c1ccc(OC(=O)N2CCCC2)cc1O
InChIInChI=1S/C24H26N2O5/c27-22(10-5-18-3-6-19(7-4-18)25-13-15-30-16-14-25)21-9-8-20(17-23(21)28)31-24(29)26-11-1-2-12-26/h3-10,17,28H,1-2,11-16H2/b10-5+
InChIKeyAZDOCGCSSHUVCW-BJMVGYQFSA-N
MW422.48 g/mol
LogP3.72
Rot. Bonds5

About [3-hydroxy-4-[(E)-3-(4-morpholin-4-ylphenyl)prop-2-enoyl]phenyl] pyrrolidine-1-carboxylate

[3-hydroxy-4-[(E)-3-(4-morpholin-4-ylphenyl)prop-2-enoyl]phenyl] pyrrolidine-1-carboxylate (PubChem CID 134130045) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is [3-hydroxy-4-[(E)-3-(4-morpholin-4-ylphenyl)prop-2-enoyl]phenyl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[3-hydroxy-4-[(E)-3-(4-morpholin-4-ylphenyl)prop-2-enoyl]phenyl] pyrrolidine-1-carboxylate
PubChem CID134130045
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name[3-hydroxy-4-[(E)-3-(4-morpholin-4-ylphenyl)prop-2-enoyl]phenyl] pyrrolidine-1-carboxylate
SMILESO=C(/C=C/c1ccc(N2CCOCC2)cc1)c1ccc(OC(=O)N2CCCC2)cc1O
InChIInChI=1S/C24H26N2O5/c27-22(10-5-18-3-6-19(7-4-18)25-13-15-30-16-14-25)21-9-8-20(17-23(21)28)31-24(29)26-11-1-2-12-26/h3-10,17,28H,1-2,11-16H2/b10-5+
InChIKeyAZDOCGCSSHUVCW-BJMVGYQFSA-N
XLogP3.72
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-[(E)-3-(4-morpholin-4-ylphenyl)prop-2-enoyl]phenyl] pyrrolidine-1-carboxylate?
The IUPAC name of [3-hydroxy-4-[(E)-3-(4-morpholin-4-ylphenyl)prop-2-enoyl]phenyl] pyrrolidine-1-carboxylate (CID 134130045) is [3-hydroxy-4-[(E)-3-(4-morpholin-4-ylphenyl)prop-2-enoyl]phenyl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [3-hydroxy-4-[(E)-3-(4-morpholin-4-ylphenyl)prop-2-enoyl]phenyl] pyrrolidine-1-carboxylate?
The canonical SMILES for [3-hydroxy-4-[(E)-3-(4-morpholin-4-ylphenyl)prop-2-enoyl]phenyl] pyrrolidine-1-carboxylate is O=C(/C=C/c1ccc(N2CCOCC2)cc1)c1ccc(OC(=O)N2CCCC2)cc1O.
What is the InChIKey of [3-hydroxy-4-[(E)-3-(4-morpholin-4-ylphenyl)prop-2-enoyl]phenyl] pyrrolidine-1-carboxylate?
The InChIKey is AZDOCGCSSHUVCW-BJMVGYQFSA-N. The full InChI is InChI=1S/C24H26N2O5/c27-22(10-5-18-3-6-19(7-4-18)25-13-15-30-16-14-25)21-9-8-20(17-23(21)28)31-24(29)26-11-1-2-12-26/h3-10,17,28H,1-2,11-16H2/b10-5+.
What are the key properties of [3-hydroxy-4-[(E)-3-(4-morpholin-4-ylphenyl)prop-2-enoyl]phenyl] pyrrolidine-1-carboxylate?
[3-hydroxy-4-[(E)-3-(4-morpholin-4-ylphenyl)prop-2-enoyl]phenyl] pyrrolidine-1-carboxylate has a molecular weight of 422.48 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-[(E)-3-(4-morpholin-4-ylphenyl)prop-2-enoyl]phenyl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 134130045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).