methyl 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylbenzoate

C20H21NO4 — CID 8920139

IUPACmethyl 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylbenzoate
SMILESCCOc1ccc(/C=C/C(=O)Nc2cc(C(=O)OC)ccc2C)cc1
InChIInChI=1S/C20H21NO4/c1-4-25-17-10-6-15(7-11-17)8-12-19(22)21-18-13-16(20(23)24-3)9-5-14(18)2/h5-13H,4H2,1-3H3,(H,21,22)/b12-8+
InChIKeyDDDFPQFVGOJZIH-XYOKQWHBSA-N
MW339.39 g/mol
LogP3.83
Rot. Bonds6

About methyl 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylbenzoate

methyl 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylbenzoate (PubChem CID 8920139) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is methyl 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylbenzoate
PubChem CID8920139
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Namemethyl 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylbenzoate
SMILESCCOc1ccc(/C=C/C(=O)Nc2cc(C(=O)OC)ccc2C)cc1
InChIInChI=1S/C20H21NO4/c1-4-25-17-10-6-15(7-11-17)8-12-19(22)21-18-13-16(20(23)24-3)9-5-14(18)2/h5-13H,4H2,1-3H3,(H,21,22)/b12-8+
InChIKeyDDDFPQFVGOJZIH-XYOKQWHBSA-N
XLogP3.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[2-(4-ethoxyphenyl)acetyl]amino]-4-methylbenzoate
CID 17191288
methyl 4-methyl-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 7749173
ethyl 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]pyridine-4-carboxylate
CID 108755527
methyl 4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzoate
CID 21406094
methyl 4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-methylbenzoate
CID 35249748
methyl 4-[3-(2-ethoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 78687366
N-(2,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 680257
N-(2-bromo-4-methylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 1186028
(E)-N-(3,5-dimethylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 805674
(E)-3-(4-ethoxyphenyl)-N-(4-methyl-3-sulfamoylphenyl)prop-2-enamide
CID 9141198
methyl 4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbenzoate
CID 36928861
(E)-N-(2-bromo-4-ethylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 53268229

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylbenzoate (CID 8920139) is methyl 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylbenzoate is CCOc1ccc(/C=C/C(=O)Nc2cc(C(=O)OC)ccc2C)cc1.
What is the InChIKey of methyl 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylbenzoate?
The InChIKey is DDDFPQFVGOJZIH-XYOKQWHBSA-N. The full InChI is InChI=1S/C20H21NO4/c1-4-25-17-10-6-15(7-11-17)8-12-19(22)21-18-13-16(20(23)24-3)9-5-14(18)2/h5-13H,4H2,1-3H3,(H,21,22)/b12-8+.
What are the key properties of methyl 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylbenzoate?
methyl 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylbenzoate has a molecular weight of 339.39 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylbenzoate is sourced from PubChem (CID 8920139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).