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

C27H29NO4 — CID 17133245

IUPAC2-phenylethyl 4-oxo-4-[3-(3-phenylpropoxy)anilino]butanoate
SMILESO=C(CCC(=O)OCCc1ccccc1)Nc1cccc(OCCCc2ccccc2)c1
InChIInChI=1S/C27H29NO4/c29-26(16-17-27(30)32-20-18-23-11-5-2-6-12-23)28-24-14-7-15-25(21-24)31-19-8-13-22-9-3-1-4-10-22/h1-7,9-12,14-15,21H,8,13,16-20H2,(H,28,29)
InChIKeyZQZANRQZCRAIFR-UHFFFAOYSA-N
MW431.53 g/mol
LogP5.20
Rot. Bonds12

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

2-phenylethyl 4-oxo-4-[3-(3-phenylpropoxy)anilino]butanoate (PubChem CID 17133245) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is 2-phenylethyl 4-oxo-4-[3-(3-phenylpropoxy)anilino]butanoate.

Molecular Properties

Compound Name2-phenylethyl 4-oxo-4-[3-(3-phenylpropoxy)anilino]butanoate
PubChem CID17133245
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Name2-phenylethyl 4-oxo-4-[3-(3-phenylpropoxy)anilino]butanoate
SMILESO=C(CCC(=O)OCCc1ccccc1)Nc1cccc(OCCCc2ccccc2)c1
InChIInChI=1S/C27H29NO4/c29-26(16-17-27(30)32-20-18-23-11-5-2-6-12-23)28-24-14-7-15-25(21-24)31-19-8-13-22-9-3-1-4-10-22/h1-7,9-12,14-15,21H,8,13,16-20H2,(H,28,29)
InChIKeyZQZANRQZCRAIFR-UHFFFAOYSA-N
XLogP5.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-phenoxyethoxy)anilino]butanoate
CID 17123549
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
2-phenylethyl 4-oxo-4-[3-[(2-phenoxyacetyl)amino]anilino]butanoate
CID 17231357
4-chloro-N-[3-(2-phenylethoxy)phenyl]butanamide
CID 17161027
3-phenylpropyl 4-oxo-4-[3-(phenylcarbamoyl)anilino]butanoate
CID 54781205
3-(4-aminophenyl)-N-[3-(2-phenylethoxy)phenyl]propanamide
CID 54795311
3-phenylpropyl 5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoate
CID 17222891
methyl 3-oxo-3-[3-(2-phenylethoxy)anilino]propanoate
CID 28638067
3-phenylpropyl 4-[[3-(2-methylpropoxy)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17079900
2-phenylethyl 4-[3-(furan-2-carbonylamino)anilino]-4-oxobutanoate
CID 26169071
3-phenylpropyl 4-(3,5-dimethylanilino)-4-oxobutanoate
CID 4934286

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-oxo-4-[3-(3-phenylpropoxy)anilino]butanoate?
The IUPAC name of 2-phenylethyl 4-oxo-4-[3-(3-phenylpropoxy)anilino]butanoate (CID 17133245) is 2-phenylethyl 4-oxo-4-[3-(3-phenylpropoxy)anilino]butanoate.
What is the SMILES notation for 2-phenylethyl 4-oxo-4-[3-(3-phenylpropoxy)anilino]butanoate?
The canonical SMILES for 2-phenylethyl 4-oxo-4-[3-(3-phenylpropoxy)anilino]butanoate is O=C(CCC(=O)OCCc1ccccc1)Nc1cccc(OCCCc2ccccc2)c1.
What is the InChIKey of 2-phenylethyl 4-oxo-4-[3-(3-phenylpropoxy)anilino]butanoate?
The InChIKey is ZQZANRQZCRAIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4/c29-26(16-17-27(30)32-20-18-23-11-5-2-6-12-23)28-24-14-7-15-25(21-24)31-19-8-13-22-9-3-1-4-10-22/h1-7,9-12,14-15,21H,8,13,16-20H2,(H,28,29).
What are the key properties of 2-phenylethyl 4-oxo-4-[3-(3-phenylpropoxy)anilino]butanoate?
2-phenylethyl 4-oxo-4-[3-(3-phenylpropoxy)anilino]butanoate has a molecular weight of 431.53 g/mol, XLogP of 5.20, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-oxo-4-[3-(3-phenylpropoxy)anilino]butanoate is sourced from PubChem (CID 17133245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).