[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate

C22H23NO5 — CID 7486093

IUPAC[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1ccc(/C=C/C(=O)OCC(=O)NCc2cccc(OC)c2)cc1
InChIInChI=1S/C22H23NO5/c1-3-13-27-19-10-7-17(8-11-19)9-12-22(25)28-16-21(24)23-15-18-5-4-6-20(14-18)26-2/h3-12,14H,1,13,15-16H2,2H3,(H,23,24)/b12-9+
InChIKeyYJYVITXCXMAUMK-FMIVXFBMSA-N
MW381.43 g/mol
LogP3.13
Rot. Bonds10

About [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate

[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate (PubChem CID 7486093) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
PubChem CID7486093
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1ccc(/C=C/C(=O)OCC(=O)NCc2cccc(OC)c2)cc1
InChIInChI=1S/C22H23NO5/c1-3-13-27-19-10-7-17(8-11-19)9-12-22(25)28-16-21(24)23-15-18-5-4-6-20(14-18)26-2/h3-12,14H,1,13,15-16H2,2H3,(H,23,24)/b12-9+
InChIKeyYJYVITXCXMAUMK-FMIVXFBMSA-N
XLogP3.13
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate (CID 7486093) is [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate is C=CCOc1ccc(/C=C/C(=O)OCC(=O)NCc2cccc(OC)c2)cc1.
What is the InChIKey of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The InChIKey is YJYVITXCXMAUMK-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H23NO5/c1-3-13-27-19-10-7-17(8-11-19)9-12-22(25)28-16-21(24)23-15-18-5-4-6-20(14-18)26-2/h3-12,14H,1,13,15-16H2,2H3,(H,23,24)/b12-9+.
What are the key properties of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate has a molecular weight of 381.43 g/mol, XLogP of 3.13, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7486093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).