3-[[3-(4-ethoxyphenyl)-3-oxopropyl]azaniumyl]-3-phenylpropanoate

C20H23NO4 — CID 3397998

IUPAC3-[[3-(4-ethoxyphenyl)-3-oxopropyl]azaniumyl]-3-phenylpropanoate
SMILESCCOc1ccc(C(=O)CC[NH2+]C(CC(=O)[O-])c2ccccc2)cc1
InChIInChI=1S/C20H23NO4/c1-2-25-17-10-8-16(9-11-17)19(22)12-13-21-18(14-20(23)24)15-6-4-3-5-7-15/h3-11,18,21H,2,12-14H2,1H3,(H,23,24)
InChIKeyAFEQIBLYWDLARE-UHFFFAOYSA-N
MW341.41 g/mol
LogP1.10
Rot. Bonds10

About 3-[[3-(4-ethoxyphenyl)-3-oxopropyl]azaniumyl]-3-phenylpropanoate

3-[[3-(4-ethoxyphenyl)-3-oxopropyl]azaniumyl]-3-phenylpropanoate (PubChem CID 3397998) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-[[3-(4-ethoxyphenyl)-3-oxopropyl]azaniumyl]-3-phenylpropanoate.

Molecular Properties

Compound Name3-[[3-(4-ethoxyphenyl)-3-oxopropyl]azaniumyl]-3-phenylpropanoate
PubChem CID3397998
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name3-[[3-(4-ethoxyphenyl)-3-oxopropyl]azaniumyl]-3-phenylpropanoate
SMILESCCOc1ccc(C(=O)CC[NH2+]C(CC(=O)[O-])c2ccccc2)cc1
InChIInChI=1S/C20H23NO4/c1-2-25-17-10-8-16(9-11-17)19(22)12-13-21-18(14-20(23)24)15-6-4-3-5-7-15/h3-11,18,21H,2,12-14H2,1H3,(H,23,24)
InChIKeyAFEQIBLYWDLARE-UHFFFAOYSA-N
XLogP1.10
TPSA83.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[3-(4-ethoxyphenyl)-3-oxopropyl]azaniumyl]propanoate
CID 2259475
(3S)-3-[[3-(4-ethoxyphenyl)-3-oxopropyl]amino]-3-phenylpropanoic acid
CID 2259489
3-methyl-2-[[3-oxo-3-(4-propoxyphenyl)propyl]azaniumyl]butanoate
CID 3684260
1,8-bis(4-ethoxyphenyl)octane-1,8-dione
CID 3098381
N-(2-amino-2-phenylethyl)-4-(4-ethoxyphenyl)-4-oxobutanamide
CID 119529476
4-amino-1-(4-ethoxyphenyl)pentan-1-one
CID 116571550
1-(4-ethoxyphenyl)-3-(methylamino)propan-1-one
CID 3072558
3-anilino-3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 132592185
(2R)-2-amino-4-(4-ethoxyphenyl)-4-oxobutanoic acid
CID 720517
5-(4-ethoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 24727207
4-(4-ethoxyphenyl)-4-oxo-N'-phenylbutanehydrazide
CID 78774846
1-(4-ethoxyphenyl)dodecan-1-one
CID 146006535

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-ethoxyphenyl)-3-oxopropyl]azaniumyl]-3-phenylpropanoate?
The IUPAC name of 3-[[3-(4-ethoxyphenyl)-3-oxopropyl]azaniumyl]-3-phenylpropanoate (CID 3397998) is 3-[[3-(4-ethoxyphenyl)-3-oxopropyl]azaniumyl]-3-phenylpropanoate.
What is the SMILES notation for 3-[[3-(4-ethoxyphenyl)-3-oxopropyl]azaniumyl]-3-phenylpropanoate?
The canonical SMILES for 3-[[3-(4-ethoxyphenyl)-3-oxopropyl]azaniumyl]-3-phenylpropanoate is CCOc1ccc(C(=O)CC[NH2+]C(CC(=O)[O-])c2ccccc2)cc1.
What is the InChIKey of 3-[[3-(4-ethoxyphenyl)-3-oxopropyl]azaniumyl]-3-phenylpropanoate?
The InChIKey is AFEQIBLYWDLARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-2-25-17-10-8-16(9-11-17)19(22)12-13-21-18(14-20(23)24)15-6-4-3-5-7-15/h3-11,18,21H,2,12-14H2,1H3,(H,23,24).
What are the key properties of 3-[[3-(4-ethoxyphenyl)-3-oxopropyl]azaniumyl]-3-phenylpropanoate?
3-[[3-(4-ethoxyphenyl)-3-oxopropyl]azaniumyl]-3-phenylpropanoate has a molecular weight of 341.41 g/mol, XLogP of 1.10, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-ethoxyphenyl)-3-oxopropyl]azaniumyl]-3-phenylpropanoate is sourced from PubChem (CID 3397998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).