2-phenylethyl 4-oxo-4-[3-(2-phenoxyethoxy)anilino]butanoate

C26H27NO5 — CID 17123549

IUPAC2-phenylethyl 4-oxo-4-[3-(2-phenoxyethoxy)anilino]butanoate
SMILESO=C(CCC(=O)OCCc1ccccc1)Nc1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C26H27NO5/c28-25(14-15-26(29)32-17-16-21-8-3-1-4-9-21)27-22-10-7-13-24(20-22)31-19-18-30-23-11-5-2-6-12-23/h1-13,20H,14-19H2,(H,27,28)
InChIKeyPNJHIBUMYBZNMS-UHFFFAOYSA-N
MW433.50 g/mol
LogP4.65
Rot. Bonds12

About 2-phenylethyl 4-oxo-4-[3-(2-phenoxyethoxy)anilino]butanoate

2-phenylethyl 4-oxo-4-[3-(2-phenoxyethoxy)anilino]butanoate (PubChem CID 17123549) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is 2-phenylethyl 4-oxo-4-[3-(2-phenoxyethoxy)anilino]butanoate.

Molecular Properties

Compound Name2-phenylethyl 4-oxo-4-[3-(2-phenoxyethoxy)anilino]butanoate
PubChem CID17123549
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Name2-phenylethyl 4-oxo-4-[3-(2-phenoxyethoxy)anilino]butanoate
SMILESO=C(CCC(=O)OCCc1ccccc1)Nc1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C26H27NO5/c28-25(14-15-26(29)32-17-16-21-8-3-1-4-9-21)27-22-10-7-13-24(20-22)31-19-18-30-23-11-5-2-6-12-23/h1-13,20H,14-19H2,(H,27,28)
InChIKeyPNJHIBUMYBZNMS-UHFFFAOYSA-N
XLogP4.65
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethyl 4-oxo-4-[3-(3-phenylpropoxy)anilino]butanoate
CID 17133245
2-phenylethyl 4-oxo-4-[3-[(2-phenoxyacetyl)amino]anilino]butanoate
CID 17231357
3-phenylpropyl 5-oxo-5-[3-(3-phenylpropoxy)anilino]pentanoate
CID 17133251
2-phenylethyl 4-oxo-4-[[3-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
CID 17133389
3-(4-aminophenyl)-N-[3-(2-phenylethoxy)phenyl]propanamide
CID 54795311
4-chloro-N-[3-(2-phenylethoxy)phenyl]butanamide
CID 17161027
methyl 3-oxo-3-[3-(2-phenylethoxy)anilino]propanoate
CID 28638067
N-[3-[[2-oxo-2-[3-(2-phenoxyethoxy)anilino]ethyl]amino]phenyl]-3-phenylpropanamide
CID 54837399
2-phenylethyl 4-[3-(furan-2-carbonylamino)anilino]-4-oxobutanoate
CID 26169071
3-(2-aminophenyl)-N-[3-(2-phenoxyethoxy)phenyl]propanamide
CID 54795447
2-phenylethyl 4-(4-hexoxyanilino)-4-oxobutanoate
CID 4939403
2-methoxyethyl 4-oxo-4-[3-[(2-phenylacetyl)amino]anilino]butanoate
CID 17235638

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-oxo-4-[3-(2-phenoxyethoxy)anilino]butanoate?
The IUPAC name of 2-phenylethyl 4-oxo-4-[3-(2-phenoxyethoxy)anilino]butanoate (CID 17123549) is 2-phenylethyl 4-oxo-4-[3-(2-phenoxyethoxy)anilino]butanoate.
What is the SMILES notation for 2-phenylethyl 4-oxo-4-[3-(2-phenoxyethoxy)anilino]butanoate?
The canonical SMILES for 2-phenylethyl 4-oxo-4-[3-(2-phenoxyethoxy)anilino]butanoate is O=C(CCC(=O)OCCc1ccccc1)Nc1cccc(OCCOc2ccccc2)c1.
What is the InChIKey of 2-phenylethyl 4-oxo-4-[3-(2-phenoxyethoxy)anilino]butanoate?
The InChIKey is PNJHIBUMYBZNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5/c28-25(14-15-26(29)32-17-16-21-8-3-1-4-9-21)27-22-10-7-13-24(20-22)31-19-18-30-23-11-5-2-6-12-23/h1-13,20H,14-19H2,(H,27,28).
What are the key properties of 2-phenylethyl 4-oxo-4-[3-(2-phenoxyethoxy)anilino]butanoate?
2-phenylethyl 4-oxo-4-[3-(2-phenoxyethoxy)anilino]butanoate has a molecular weight of 433.50 g/mol, XLogP of 4.65, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-oxo-4-[3-(2-phenoxyethoxy)anilino]butanoate is sourced from PubChem (CID 17123549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).