propan-2-yl 2-hydroxy-4-(3-morpholin-4-ylpropoxy)-6-[(E)-3-(prop-2-enoylamino)prop-1-enyl]benzoate

C23H32N2O6 — CID 118722007

IUPACpropan-2-yl 2-hydroxy-4-(3-morpholin-4-ylpropoxy)-6-[(E)-3-(prop-2-enoylamino)prop-1-enyl]benzoate
SMILESC=CC(=O)NC/C=C/c1cc(OCCCN2CCOCC2)cc(O)c1C(=O)OC(C)C
InChIInChI=1S/C23H32N2O6/c1-4-21(27)24-8-5-7-18-15-19(16-20(26)22(18)23(28)31-17(2)3)30-12-6-9-25-10-13-29-14-11-25/h4-5,7,15-17,26H,1,6,8-14H2,2-3H3,(H,24,27)/b7-5+
InChIKeyPQTNJXIVUYLEBO-FNORWQNLSA-N
MW432.52 g/mol
LogP2.37
Rot. Bonds11

About propan-2-yl 2-hydroxy-4-(3-morpholin-4-ylpropoxy)-6-[(E)-3-(prop-2-enoylamino)prop-1-enyl]benzoate

propan-2-yl 2-hydroxy-4-(3-morpholin-4-ylpropoxy)-6-[(E)-3-(prop-2-enoylamino)prop-1-enyl]benzoate (PubChem CID 118722007) has the molecular formula C23H32N2O6 and a molecular weight of 432.52 g/mol. Its IUPAC name is propan-2-yl 2-hydroxy-4-(3-morpholin-4-ylpropoxy)-6-[(E)-3-(prop-2-enoylamino)prop-1-enyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-hydroxy-4-(3-morpholin-4-ylpropoxy)-6-[(E)-3-(prop-2-enoylamino)prop-1-enyl]benzoate
PubChem CID118722007
Molecular FormulaC23H32N2O6
Molecular Weight432.52 g/mol
Exact Mass432.23
IUPAC Namepropan-2-yl 2-hydroxy-4-(3-morpholin-4-ylpropoxy)-6-[(E)-3-(prop-2-enoylamino)prop-1-enyl]benzoate
SMILESC=CC(=O)NC/C=C/c1cc(OCCCN2CCOCC2)cc(O)c1C(=O)OC(C)C
InChIInChI=1S/C23H32N2O6/c1-4-21(27)24-8-5-7-18-15-19(16-20(26)22(18)23(28)31-17(2)3)30-12-6-9-25-10-13-29-14-11-25/h4-5,7,15-17,26H,1,6,8-14H2,2-3H3,(H,24,27)/b7-5+
InChIKeyPQTNJXIVUYLEBO-FNORWQNLSA-N
XLogP2.37
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-hydroxy-4-(3-morpholin-4-ylpropoxy)-6-[(E)-3-(prop-2-enoylamino)prop-1-enyl]benzoate 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 propan-2-yl 2-hydroxy-4-(3-morpholin-4-ylpropoxy)-6-[(E)-3-(prop-2-enoylamino)prop-1-enyl]benzoate?
The IUPAC name of propan-2-yl 2-hydroxy-4-(3-morpholin-4-ylpropoxy)-6-[(E)-3-(prop-2-enoylamino)prop-1-enyl]benzoate (CID 118722007) is propan-2-yl 2-hydroxy-4-(3-morpholin-4-ylpropoxy)-6-[(E)-3-(prop-2-enoylamino)prop-1-enyl]benzoate.
What is the SMILES notation for propan-2-yl 2-hydroxy-4-(3-morpholin-4-ylpropoxy)-6-[(E)-3-(prop-2-enoylamino)prop-1-enyl]benzoate?
The canonical SMILES for propan-2-yl 2-hydroxy-4-(3-morpholin-4-ylpropoxy)-6-[(E)-3-(prop-2-enoylamino)prop-1-enyl]benzoate is C=CC(=O)NC/C=C/c1cc(OCCCN2CCOCC2)cc(O)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-hydroxy-4-(3-morpholin-4-ylpropoxy)-6-[(E)-3-(prop-2-enoylamino)prop-1-enyl]benzoate?
The InChIKey is PQTNJXIVUYLEBO-FNORWQNLSA-N. The full InChI is InChI=1S/C23H32N2O6/c1-4-21(27)24-8-5-7-18-15-19(16-20(26)22(18)23(28)31-17(2)3)30-12-6-9-25-10-13-29-14-11-25/h4-5,7,15-17,26H,1,6,8-14H2,2-3H3,(H,24,27)/b7-5+.
What are the key properties of propan-2-yl 2-hydroxy-4-(3-morpholin-4-ylpropoxy)-6-[(E)-3-(prop-2-enoylamino)prop-1-enyl]benzoate?
propan-2-yl 2-hydroxy-4-(3-morpholin-4-ylpropoxy)-6-[(E)-3-(prop-2-enoylamino)prop-1-enyl]benzoate has a molecular weight of 432.52 g/mol, XLogP of 2.37, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-hydroxy-4-(3-morpholin-4-ylpropoxy)-6-[(E)-3-(prop-2-enoylamino)prop-1-enyl]benzoate is sourced from PubChem (CID 118722007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).