ethyl (E)-3-[4-[3-(3,5-dimethoxyphenyl)propanoylamino]phenyl]prop-2-enoate

C22H25NO5 — CID 24530008

IUPACethyl (E)-3-[4-[3-(3,5-dimethoxyphenyl)propanoylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)CCc2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C22H25NO5/c1-4-28-22(25)12-8-16-5-9-18(10-6-16)23-21(24)11-7-17-13-19(26-2)15-20(14-17)27-3/h5-6,8-10,12-15H,4,7,11H2,1-3H3,(H,23,24)/b12-8+
InChIKeyBSROZIZLZBWUEW-XYOKQWHBSA-N
MW383.44 g/mol
LogP3.85
Rot. Bonds9

About ethyl (E)-3-[4-[3-(3,5-dimethoxyphenyl)propanoylamino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[3-(3,5-dimethoxyphenyl)propanoylamino]phenyl]prop-2-enoate (PubChem CID 24530008) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is ethyl (E)-3-[4-[3-(3,5-dimethoxyphenyl)propanoylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[3-(3,5-dimethoxyphenyl)propanoylamino]phenyl]prop-2-enoate
PubChem CID24530008
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Nameethyl (E)-3-[4-[3-(3,5-dimethoxyphenyl)propanoylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)CCc2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C22H25NO5/c1-4-28-22(25)12-8-16-5-9-18(10-6-16)23-21(24)11-7-17-13-19(26-2)15-20(14-17)27-3/h5-6,8-10,12-15H,4,7,11H2,1-3H3,(H,23,24)/b12-8+
InChIKeyBSROZIZLZBWUEW-XYOKQWHBSA-N
XLogP3.85
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[4-[3-(3-methoxyphenyl)propanoylamino]phenyl]prop-2-enoate
CID 34481370
N-(4-chlorophenyl)-3-(3,5-dimethoxyphenyl)propanamide
CID 26688109
N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]-3-phenylpropanamide
CID 17233523
3-(3,5-dimethoxyphenyl)-N-[4-(dimethylsulfamoyl)phenyl]propanamide
CID 26704008
[2-(3,5-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516516
N-(3,5-dimethoxyphenyl)-3-(3-methylphenyl)propanamide
CID 51276940
ethyl (E)-3-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]phenyl]prop-2-enoate
CID 27902597
ethyl (E)-3-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]prop-2-enoate
CID 27902551
methyl 4-[[2-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 8664881
ethyl (E)-3-[4-[[2-[4-(2-amino-2-oxoethyl)phenoxy]acetyl]amino]phenyl]prop-2-enoate
CID 48673580
ethyl (E)-3-[4-(3-indol-1-ylpropanoylamino)phenyl]prop-2-enoate
CID 27054675
ethyl (E)-3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 66931798

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[3-(3,5-dimethoxyphenyl)propanoylamino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[3-(3,5-dimethoxyphenyl)propanoylamino]phenyl]prop-2-enoate (CID 24530008) is ethyl (E)-3-[4-[3-(3,5-dimethoxyphenyl)propanoylamino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[3-(3,5-dimethoxyphenyl)propanoylamino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[3-(3,5-dimethoxyphenyl)propanoylamino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)CCc2cc(OC)cc(OC)c2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[3-(3,5-dimethoxyphenyl)propanoylamino]phenyl]prop-2-enoate?
The InChIKey is BSROZIZLZBWUEW-XYOKQWHBSA-N. The full InChI is InChI=1S/C22H25NO5/c1-4-28-22(25)12-8-16-5-9-18(10-6-16)23-21(24)11-7-17-13-19(26-2)15-20(14-17)27-3/h5-6,8-10,12-15H,4,7,11H2,1-3H3,(H,23,24)/b12-8+.
What are the key properties of ethyl (E)-3-[4-[3-(3,5-dimethoxyphenyl)propanoylamino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[3-(3,5-dimethoxyphenyl)propanoylamino]phenyl]prop-2-enoate has a molecular weight of 383.44 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[3-(3,5-dimethoxyphenyl)propanoylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 24530008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).