propyl 3-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzoate

C22H25NO5 — CID 3431507

IUPACpropyl 3-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)C=Cc2ccc(OCC)c(OC)c2)c1
InChIInChI=1S/C22H25NO5/c1-4-13-28-22(25)17-7-6-8-18(15-17)23-21(24)12-10-16-9-11-19(27-5-2)20(14-16)26-3/h6-12,14-15H,4-5,13H2,1-3H3,(H,23,24)
InChIKeyJIYZOWUFDCJZCR-UHFFFAOYSA-N
MW383.44 g/mol
LogP4.31
Rot. Bonds9

About propyl 3-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzoate

propyl 3-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzoate (PubChem CID 3431507) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is propyl 3-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzoate.

Molecular Properties

Compound Namepropyl 3-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzoate
PubChem CID3431507
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Namepropyl 3-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)C=Cc2ccc(OCC)c(OC)c2)c1
InChIInChI=1S/C22H25NO5/c1-4-13-28-22(25)17-7-6-8-18(15-17)23-21(24)12-10-16-9-11-19(27-5-2)20(14-16)26-3/h6-12,14-15H,4-5,13H2,1-3H3,(H,23,24)
InChIKeyJIYZOWUFDCJZCR-UHFFFAOYSA-N
XLogP4.31
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze propyl 3-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 9228215
3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzamide
CID 51152920
3-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 32849699
propyl 4-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 3440541
butyl 3-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]benzoate
CID 4163806
(E)-N-(3-ethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 60533788
(E)-N-(3-acetylphenyl)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enamide
CID 2071597
propyl 3-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate
CID 4682877
4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzamide
CID 719545
propyl 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate
CID 3278216
N-(3-chlorophenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 3477452
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 26736528

Frequently Asked Questions

What is the IUPAC name of propyl 3-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzoate?
The IUPAC name of propyl 3-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzoate (CID 3431507) is propyl 3-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzoate.
What is the SMILES notation for propyl 3-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzoate?
The canonical SMILES for propyl 3-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzoate is CCCOC(=O)c1cccc(NC(=O)C=Cc2ccc(OCC)c(OC)c2)c1.
What is the InChIKey of propyl 3-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzoate?
The InChIKey is JIYZOWUFDCJZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-4-13-28-22(25)17-7-6-8-18(15-17)23-21(24)12-10-16-9-11-19(27-5-2)20(14-16)26-3/h6-12,14-15H,4-5,13H2,1-3H3,(H,23,24).
What are the key properties of propyl 3-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzoate?
propyl 3-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzoate has a molecular weight of 383.44 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzoate is sourced from PubChem (CID 3431507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).