[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-formylbenzoate

C24H21NO5 — CID 2504162

IUPAC[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-formylbenzoate
SMILESCCOc1ccccc1NC(=O)[C@@H](OC(=O)c1ccc(C=O)cc1)c1ccccc1
InChIInChI=1S/C24H21NO5/c1-2-29-21-11-7-6-10-20(21)25-23(27)22(18-8-4-3-5-9-18)30-24(28)19-14-12-17(16-26)13-15-19/h3-16,22H,2H2,1H3,(H,25,27)/t22-/m0/s1
InChIKeyPBGRFNSOHGWHSL-QFIPXVFZSA-N
MW403.43 g/mol
LogP4.43
Rot. Bonds8

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

[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-formylbenzoate (PubChem CID 2504162) has the molecular formula C24H21NO5 and a molecular weight of 403.43 g/mol. Its IUPAC name is [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-formylbenzoate.

Molecular Properties

Compound Name[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-formylbenzoate
PubChem CID2504162
Molecular FormulaC24H21NO5
Molecular Weight403.43 g/mol
Exact Mass403.14
IUPAC Name[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-formylbenzoate
SMILESCCOc1ccccc1NC(=O)[C@@H](OC(=O)c1ccc(C=O)cc1)c1ccccc1
InChIInChI=1S/C24H21NO5/c1-2-29-21-11-7-6-10-20(21)25-23(27)22(18-8-4-3-5-9-18)30-24(28)19-14-12-17(16-26)13-15-19/h3-16,22H,2H2,1H3,(H,25,27)/t22-/m0/s1
InChIKeyPBGRFNSOHGWHSL-QFIPXVFZSA-N
XLogP4.43
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
CID 2537822
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-methoxybenzoate
CID 7506876
[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate
CID 7587707
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-butoxybenzoate
CID 3259841
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(ethylsulfamoyl)benzoate
CID 55476256
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2669887
[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 30826254
(2R)-2-(2-ethoxy-4-formylphenoxy)-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 9201107
N-(2-ethoxyphenyl)-4-formylbenzamide
CID 134025431
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 16507798
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
CID 2556486
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate
CID 18197155

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-formylbenzoate?
The IUPAC name of [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-formylbenzoate (CID 2504162) is [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-formylbenzoate.
What is the SMILES notation for [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-formylbenzoate?
The canonical SMILES for [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-formylbenzoate is CCOc1ccccc1NC(=O)[C@@H](OC(=O)c1ccc(C=O)cc1)c1ccccc1.
What is the InChIKey of [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-formylbenzoate?
The InChIKey is PBGRFNSOHGWHSL-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H21NO5/c1-2-29-21-11-7-6-10-20(21)25-23(27)22(18-8-4-3-5-9-18)30-24(28)19-14-12-17(16-26)13-15-19/h3-16,22H,2H2,1H3,(H,25,27)/t22-/m0/s1.
What are the key properties of [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-formylbenzoate?
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-formylbenzoate has a molecular weight of 403.43 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-formylbenzoate is sourced from PubChem (CID 2504162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).