methyl 4-[[2-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate

C21H21NO7 — CID 8664881

IUPACmethyl 4-[[2-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C21H21NO7/c1-26-17-10-14(11-18(12-17)27-2)4-9-20(24)29-13-19(23)22-16-7-5-15(6-8-16)21(25)28-3/h4-12H,13H2,1-3H3,(H,22,23)/b9-4+
InChIKeyHBHKEGUBAVHNRN-RUDMXATFSA-N
MW399.40 g/mol
LogP2.69
Rot. Bonds8

About methyl 4-[[2-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate

methyl 4-[[2-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate (PubChem CID 8664881) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is methyl 4-[[2-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
PubChem CID8664881
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Namemethyl 4-[[2-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C21H21NO7/c1-26-17-10-14(11-18(12-17)27-2)4-9-20(24)29-13-19(23)22-16-7-5-15(6-8-16)21(25)28-3/h4-12H,13H2,1-3H3,(H,22,23)/b9-4+
InChIKeyHBHKEGUBAVHNRN-RUDMXATFSA-N
XLogP2.69
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.69
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-(3,5-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 26274205
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543477
methyl 4-[[2-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 7253648
ethyl 4-[[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 40824635
1-O-ethyl 4-O-[2-(4-methoxycarbonylanilino)-2-oxoethyl] (E)-but-2-enedioate
CID 7851825
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543449
[2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664810
[2-(3,5-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516516
[2-(3-cyanoanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664840
(E)-3-(3,5-dimethoxyphenyl)-N-[4-[(2-methoxyacetyl)amino]phenyl]prop-2-enamide
CID 46568433
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664895
[2-(4-acetylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823284

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate (CID 8664881) is methyl 4-[[2-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2cc(OC)cc(OC)c2)cc1.
What is the InChIKey of methyl 4-[[2-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate?
The InChIKey is HBHKEGUBAVHNRN-RUDMXATFSA-N. The full InChI is InChI=1S/C21H21NO7/c1-26-17-10-14(11-18(12-17)27-2)4-9-20(24)29-13-19(23)22-16-7-5-15(6-8-16)21(25)28-3/h4-12H,13H2,1-3H3,(H,22,23)/b9-4+.
What are the key properties of methyl 4-[[2-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate?
methyl 4-[[2-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate has a molecular weight of 399.40 g/mol, XLogP of 2.69, 8 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-(3,5-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 8664881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).