[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate

C25H25NO4 — CID 4830917

IUPAC[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate
SMILESCCOc1ccccc1NC(=O)C(OC(=O)c1ccc(CC)cc1)c1ccccc1
InChIInChI=1S/C25H25NO4/c1-3-18-14-16-20(17-15-18)25(28)30-23(19-10-6-5-7-11-19)24(27)26-21-12-8-9-13-22(21)29-4-2/h5-17,23H,3-4H2,1-2H3,(H,26,27)
InChIKeyTUULDXYKDUVHPC-UHFFFAOYSA-N
MW403.48 g/mol
LogP5.18
Rot. Bonds8

About [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate

[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate (PubChem CID 4830917) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate.

Molecular Properties

Compound Name[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate
PubChem CID4830917
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Name[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate
SMILESCCOc1ccccc1NC(=O)C(OC(=O)c1ccc(CC)cc1)c1ccccc1
InChIInChI=1S/C25H25NO4/c1-3-18-14-16-20(17-15-18)25(28)30-23(19-10-6-5-7-11-19)24(27)26-21-12-8-9-13-22(21)29-4-2/h5-17,23H,3-4H2,1-2H3,(H,26,27)
InChIKeyTUULDXYKDUVHPC-UHFFFAOYSA-N
XLogP5.18
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate?
The IUPAC name of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate (CID 4830917) is [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate.
What is the SMILES notation for [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate?
The canonical SMILES for [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate is CCOc1ccccc1NC(=O)C(OC(=O)c1ccc(CC)cc1)c1ccccc1.
What is the InChIKey of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate?
The InChIKey is TUULDXYKDUVHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4/c1-3-18-14-16-20(17-15-18)25(28)30-23(19-10-6-5-7-11-19)24(27)26-21-12-8-9-13-22(21)29-4-2/h5-17,23H,3-4H2,1-2H3,(H,26,27).
What are the key properties of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate?
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate has a molecular weight of 403.48 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate is sourced from PubChem (CID 4830917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).