ethyl 2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-3-phenylpropanoate

C22H25NO5 — CID 20969135

IUPACethyl 2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H25NO5/c1-3-28-22(26)19(15-16-7-5-4-6-8-16)23-21(25)14-13-20(24)17-9-11-18(27-2)12-10-17/h4-12,19H,3,13-15H2,1-2H3,(H,23,25)
InChIKeyFDIAVHSEMBKPAB-UHFFFAOYSA-N
MW383.44 g/mol
LogP2.95
Rot. Bonds10

About ethyl 2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-3-phenylpropanoate

ethyl 2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-3-phenylpropanoate (PubChem CID 20969135) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is ethyl 2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-3-phenylpropanoate
PubChem CID20969135
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Nameethyl 2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H25NO5/c1-3-28-22(26)19(15-16-7-5-4-6-8-16)23-21(25)14-13-20(24)17-9-11-18(27-2)12-10-17/h4-12,19H,3,13-15H2,1-2H3,(H,23,25)
InChIKeyFDIAVHSEMBKPAB-UHFFFAOYSA-N
XLogP2.95
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl 2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-3-phenylpropanoate (CID 20969135) is ethyl 2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-3-phenylpropanoate?
The InChIKey is FDIAVHSEMBKPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-3-28-22(26)19(15-16-7-5-4-6-8-16)23-21(25)14-13-20(24)17-9-11-18(27-2)12-10-17/h4-12,19H,3,13-15H2,1-2H3,(H,23,25).
What are the key properties of ethyl 2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-3-phenylpropanoate?
ethyl 2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-3-phenylpropanoate has a molecular weight of 383.44 g/mol, XLogP of 2.95, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 20969135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).