2-phenoxyethyl 3-(N-[3-oxo-3-(2-phenoxyethoxy)propyl]anilino)propanoate

C28H31NO6 — CID 54242599

IUPAC2-phenoxyethyl 3-(N-[3-oxo-3-(2-phenoxyethoxy)propyl]anilino)propanoate
SMILESO=C(CCN(CCC(=O)OCCOc1ccccc1)c1ccccc1)OCCOc1ccccc1
InChIInChI=1S/C28H31NO6/c30-27(34-22-20-32-25-12-6-2-7-13-25)16-18-29(24-10-4-1-5-11-24)19-17-28(31)35-23-21-33-26-14-8-3-9-15-26/h1-15H,16-23H2
InChIKeyQRBHXGZLOSSGSM-UHFFFAOYSA-N
MW477.56 g/mol
LogP4.52
Rot. Bonds15

About 2-phenoxyethyl 3-(N-[3-oxo-3-(2-phenoxyethoxy)propyl]anilino)propanoate

2-phenoxyethyl 3-(N-[3-oxo-3-(2-phenoxyethoxy)propyl]anilino)propanoate (PubChem CID 54242599) has the molecular formula C28H31NO6 and a molecular weight of 477.56 g/mol. Its IUPAC name is 2-phenoxyethyl 3-(N-[3-oxo-3-(2-phenoxyethoxy)propyl]anilino)propanoate.

Molecular Properties

Compound Name2-phenoxyethyl 3-(N-[3-oxo-3-(2-phenoxyethoxy)propyl]anilino)propanoate
PubChem CID54242599
Molecular FormulaC28H31NO6
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Name2-phenoxyethyl 3-(N-[3-oxo-3-(2-phenoxyethoxy)propyl]anilino)propanoate
SMILESO=C(CCN(CCC(=O)OCCOc1ccccc1)c1ccccc1)OCCOc1ccccc1
InChIInChI=1S/C28H31NO6/c30-27(34-22-20-32-25-12-6-2-7-13-25)16-18-29(24-10-4-1-5-11-24)19-17-28(31)35-23-21-33-26-14-8-3-9-15-26/h1-15H,16-23H2
InChIKeyQRBHXGZLOSSGSM-UHFFFAOYSA-N
XLogP4.52
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 3-(N-[3-oxo-3-(2-phenoxyethoxy)propyl]anilino)propanoate?
The IUPAC name of 2-phenoxyethyl 3-(N-[3-oxo-3-(2-phenoxyethoxy)propyl]anilino)propanoate (CID 54242599) is 2-phenoxyethyl 3-(N-[3-oxo-3-(2-phenoxyethoxy)propyl]anilino)propanoate.
What is the SMILES notation for 2-phenoxyethyl 3-(N-[3-oxo-3-(2-phenoxyethoxy)propyl]anilino)propanoate?
The canonical SMILES for 2-phenoxyethyl 3-(N-[3-oxo-3-(2-phenoxyethoxy)propyl]anilino)propanoate is O=C(CCN(CCC(=O)OCCOc1ccccc1)c1ccccc1)OCCOc1ccccc1.
What is the InChIKey of 2-phenoxyethyl 3-(N-[3-oxo-3-(2-phenoxyethoxy)propyl]anilino)propanoate?
The InChIKey is QRBHXGZLOSSGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO6/c30-27(34-22-20-32-25-12-6-2-7-13-25)16-18-29(24-10-4-1-5-11-24)19-17-28(31)35-23-21-33-26-14-8-3-9-15-26/h1-15H,16-23H2.
What are the key properties of 2-phenoxyethyl 3-(N-[3-oxo-3-(2-phenoxyethoxy)propyl]anilino)propanoate?
2-phenoxyethyl 3-(N-[3-oxo-3-(2-phenoxyethoxy)propyl]anilino)propanoate has a molecular weight of 477.56 g/mol, XLogP of 4.52, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 3-(N-[3-oxo-3-(2-phenoxyethoxy)propyl]anilino)propanoate is sourced from PubChem (CID 54242599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).