methyl 4-[[2-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate

C22H23NO7 — CID 7253648

IUPACmethyl 4-[[2-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
SMILESCCOc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(C(=O)OC)cc2)cc1OC
InChIInChI=1S/C22H23NO7/c1-4-29-18-11-5-15(13-19(18)27-2)6-12-21(25)30-14-20(24)23-17-9-7-16(8-10-17)22(26)28-3/h5-13H,4,14H2,1-3H3,(H,23,24)/b12-6+
InChIKeyVNUPQZSVGIJOKY-WUXMJOGZSA-N
MW413.43 g/mol
LogP3.08
Rot. Bonds9

About methyl 4-[[2-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate

methyl 4-[[2-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate (PubChem CID 7253648) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is methyl 4-[[2-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
PubChem CID7253648
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Namemethyl 4-[[2-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
SMILESCCOc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(C(=O)OC)cc2)cc1OC
InChIInChI=1S/C22H23NO7/c1-4-29-18-11-5-15(13-19(18)27-2)6-12-21(25)30-14-20(24)23-17-9-7-16(8-10-17)22(26)28-3/h5-13H,4,14H2,1-3H3,(H,23,24)/b12-6+
InChIKeyVNUPQZSVGIJOKY-WUXMJOGZSA-N
XLogP3.08
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate with MolForge

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654147
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 4780132
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7432330
[2-(4-acetylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823284
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654166
[2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7653890
ethyl 4-[[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 40824635
[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253521
[2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 41121049
methyl 4-[[2-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 8664881
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 27268031
[2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726830

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate (CID 7253648) is methyl 4-[[2-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate is CCOc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(C(=O)OC)cc2)cc1OC.
What is the InChIKey of methyl 4-[[2-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate?
The InChIKey is VNUPQZSVGIJOKY-WUXMJOGZSA-N. The full InChI is InChI=1S/C22H23NO7/c1-4-29-18-11-5-15(13-19(18)27-2)6-12-21(25)30-14-20(24)23-17-9-7-16(8-10-17)22(26)28-3/h5-13H,4,14H2,1-3H3,(H,23,24)/b12-6+.
What are the key properties of methyl 4-[[2-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate?
methyl 4-[[2-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate has a molecular weight of 413.43 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 7253648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).