Methyl 3-oxo-3-[3-(2-phenylethoxy)anilino]propanoate

Name: Methyl 3-oxo-3-[3-(2-phenylethoxy)anilino]propanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₈H₁₉NO₄ — CID 28638067

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACmethyl 3-oxo-3-[3-(2-phenylethoxy)anilino]propanoate

SMILESCOC(=O)CC(=O)Nc1cccc(OCCc2ccccc2)c1

InChIInChI=1S/C18H19NO4/c1-22-18(21)13-17(20)19-15-8-5-9-16(12-15)23-11-10-14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3,(H,19,20)

InChIKeyVYUAWOZXRGCHGR-UHFFFAOYSA-N

MW313.35 g/mol

LogP2.81

Rot. Bonds7

About Methyl 3-oxo-3-[3-(2-phenylethoxy)anilino]propanoate

Methyl 3-oxo-3-[3-(2-phenylethoxy)anilino]propanoate (PubChem CID 28638067) has the molecular formula C₁₈H₁₉NO₄ and a molecular weight of 313.35 g/mol. Its IUPAC name is methyl 3-oxo-3-[3-(2-phenylethoxy)anilino]propanoate.

Molecular Properties

Compound Name	Methyl 3-oxo-3-[3-(2-phenylethoxy)anilino]propanoate
PubChem CID	28638067
Molecular Formula	C₁₈H₁₉NO₄
Molecular Weight	313.35 g/mol
Exact Mass	313.13
IUPAC Name	methyl 3-oxo-3-[3-(2-phenylethoxy)anilino]propanoate
SMILES	COC(=O)CC(=O)Nc1cccc(OCCc2ccccc2)c1
InChI	InChI=1S/C18H19NO4/c1-22-18(21)13-17(20)19-15-8-5-9-16(12-15)23-11-10-14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3,(H,19,20)
InChIKey	VYUAWOZXRGCHGR-UHFFFAOYSA-N
XLogP	2.81
TPSA	64.63 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	23
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	313.35
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl 3-oxo-3-[3-(2-phenylethoxy)anilino]propanoate?

The IUPAC name of Methyl 3-oxo-3-[3-(2-phenylethoxy)anilino]propanoate (CID 28638067) is methyl 3-oxo-3-[3-(2-phenylethoxy)anilino]propanoate.

What is the SMILES notation for Methyl 3-oxo-3-[3-(2-phenylethoxy)anilino]propanoate?

The canonical SMILES for Methyl 3-oxo-3-[3-(2-phenylethoxy)anilino]propanoate is COC(=O)CC(=O)Nc1cccc(OCCc2ccccc2)c1.

What is the InChIKey of Methyl 3-oxo-3-[3-(2-phenylethoxy)anilino]propanoate?

The InChIKey is VYUAWOZXRGCHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-22-18(21)13-17(20)19-15-8-5-9-16(12-15)23-11-10-14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3,(H,19,20).

What are the key properties of Methyl 3-oxo-3-[3-(2-phenylethoxy)anilino]propanoate?

Methyl 3-oxo-3-[3-(2-phenylethoxy)anilino]propanoate has a molecular weight of 313.35 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 3-oxo-3-[3-(2-phenylethoxy)anilino]propanoate is sourced from PubChem (CID 28638067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 28638067 — identifiers, structure, computed properties (public domain)

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