ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate

C22H25NO6 — CID 89233944

IUPACethyl 3-(4-acetyloxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate
SMILESCCOC(=O)C(Cc1ccc(OC(C)=O)cc1)NC(=O)CCc1ccc(O)cc1
InChIInChI=1S/C22H25NO6/c1-3-28-22(27)20(14-17-6-11-19(12-7-17)29-15(2)24)23-21(26)13-8-16-4-9-18(25)10-5-16/h4-7,9-12,20,25H,3,8,13-14H2,1-2H3,(H,23,26)
InChIKeyKLPUUFBVZWHLQP-UHFFFAOYSA-N
MW399.44 g/mol
LogP2.54
Rot. Bonds9

About ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate

ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate (PubChem CID 89233944) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-acetyloxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate
PubChem CID89233944
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Nameethyl 3-(4-acetyloxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate
SMILESCCOC(=O)C(Cc1ccc(OC(C)=O)cc1)NC(=O)CCc1ccc(O)cc1
InChIInChI=1S/C22H25NO6/c1-3-28-22(27)20(14-17-6-11-19(12-7-17)29-15(2)24)23-21(26)13-8-16-4-9-18(25)10-5-16/h4-7,9-12,20,25H,3,8,13-14H2,1-2H3,(H,23,26)
InChIKeyKLPUUFBVZWHLQP-UHFFFAOYSA-N
XLogP2.54
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-methoxyphenyl)propanoylamino]propanoate;propan-2-one
CID 159061553
ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238
ethyl 3-(4-hydroxyphenyl)-2-[(2-iodoacetyl)amino]propanoate
CID 168727157
ethyl (2S)-2-[[2-(4-hydroxyphenoxy)acetyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 70496078
ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 2723594
3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanamide
CID 71080092
carbonic acid;prop-2-enyl 3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate
CID 137423914
ethyl 2-acetamido-3-[4-[2-[4-(2-acetamido-3-ethoxy-3-oxopropyl)phenyl]ethyl]phenyl]propanoate
CID 101157552
docosyl 2-[3-(4-hydroxy-3,5-diiodophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanoate
CID 58596401
ethyl (2S)-3-(4-acetyloxyphenyl)-2-aminopropanoate
CID 146209579
ethyl 2-(3,3-diphenylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 18468105
ethyl 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 3372562

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate?
The IUPAC name of ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate (CID 89233944) is ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate.
What is the SMILES notation for ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate?
The canonical SMILES for ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate is CCOC(=O)C(Cc1ccc(OC(C)=O)cc1)NC(=O)CCc1ccc(O)cc1.
What is the InChIKey of ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate?
The InChIKey is KLPUUFBVZWHLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-3-28-22(27)20(14-17-6-11-19(12-7-17)29-15(2)24)23-21(26)13-8-16-4-9-18(25)10-5-16/h4-7,9-12,20,25H,3,8,13-14H2,1-2H3,(H,23,26).
What are the key properties of ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate?
ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate has a molecular weight of 399.44 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate is sourced from PubChem (CID 89233944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).