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

C23H25NO5 — CID 7432654

IUPAC[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1ccc(/C=C/C(=O)OCC(=O)N(C)Cc2ccccc2OC)cc1
InChIInChI=1S/C23H25NO5/c1-4-15-28-20-12-9-18(10-13-20)11-14-23(26)29-17-22(25)24(2)16-19-7-5-6-8-21(19)27-3/h4-14H,1,15-17H2,2-3H3/b14-11+
InChIKeyZSUAOFWCMXZXBX-SDNWHVSQSA-N
MW395.46 g/mol
LogP3.47
Rot. Bonds10

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

[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate (PubChem CID 7432654) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
PubChem CID7432654
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1ccc(/C=C/C(=O)OCC(=O)N(C)Cc2ccccc2OC)cc1
InChIInChI=1S/C23H25NO5/c1-4-15-28-20-12-9-18(10-13-20)11-14-23(26)29-17-22(25)24(2)16-19-7-5-6-8-21(19)27-3/h4-14H,1,15-17H2,2-3H3/b14-11+
InChIKeyZSUAOFWCMXZXBX-SDNWHVSQSA-N
XLogP3.47
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.47
H-Bond Donors ≤ 50
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-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate (CID 7432654) is [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate is C=CCOc1ccc(/C=C/C(=O)OCC(=O)N(C)Cc2ccccc2OC)cc1.
What is the InChIKey of [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The InChIKey is ZSUAOFWCMXZXBX-SDNWHVSQSA-N. The full InChI is InChI=1S/C23H25NO5/c1-4-15-28-20-12-9-18(10-13-20)11-14-23(26)29-17-22(25)24(2)16-19-7-5-6-8-21(19)27-3/h4-14H,1,15-17H2,2-3H3/b14-11+.
What are the key properties of [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate has a molecular weight of 395.46 g/mol, XLogP of 3.47, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7432654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).