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

C24H23NO5 — CID 2537822

IUPAC[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
SMILESCCOc1ccccc1NC(=O)[C@@H](OC(=O)c1ccc(CO)cc1)c1ccccc1
InChIInChI=1S/C24H23NO5/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/h3-15,22,26H,2,16H2,1H3,(H,25,27)/t22-/m0/s1
InChIKeyBPKTVESCCWTXTC-QFIPXVFZSA-N
MW405.45 g/mol
LogP4.11
Rot. Bonds8

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

[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate (PubChem CID 2537822) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
PubChem CID2537822
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Name[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
SMILESCCOc1ccccc1NC(=O)[C@@H](OC(=O)c1ccc(CO)cc1)c1ccccc1
InChIInChI=1S/C24H23NO5/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/h3-15,22,26H,2,16H2,1H3,(H,25,27)/t22-/m0/s1
InChIKeyBPKTVESCCWTXTC-QFIPXVFZSA-N
XLogP4.11
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate
CID 7587707
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-methoxybenzoate
CID 7506876
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-formylbenzoate
CID 2504162
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-butoxybenzoate
CID 3259841
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2669887
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(ethylsulfamoyl)benzoate
CID 55476256
[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 30826254
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate
CID 18197155
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 55318659
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
CID 2556486
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-sulfamoylfuran-2-carboxylate
CID 55644172
[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(4-chlorophenyl)acetate
CID 2092525

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate?
The IUPAC name of [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate (CID 2537822) is [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate?
The canonical SMILES for [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate is CCOc1ccccc1NC(=O)[C@@H](OC(=O)c1ccc(CO)cc1)c1ccccc1.
What is the InChIKey of [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate?
The InChIKey is BPKTVESCCWTXTC-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H23NO5/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/h3-15,22,26H,2,16H2,1H3,(H,25,27)/t22-/m0/s1.
What are the key properties of [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate?
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate has a molecular weight of 405.45 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 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-(hydroxymethyl)benzoate is sourced from PubChem (CID 2537822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).