(1-oxo-1-phenylpropan-2-yl) 5-(4-methylanilino)-5-oxopentanoate

C21H23NO4 — CID 2901381

IUPAC(1-oxo-1-phenylpropan-2-yl) 5-(4-methylanilino)-5-oxopentanoate
SMILESCc1ccc(NC(=O)CCCC(=O)OC(C)C(=O)c2ccccc2)cc1
InChIInChI=1S/C21H23NO4/c1-15-11-13-18(14-12-15)22-19(23)9-6-10-20(24)26-16(2)21(25)17-7-4-3-5-8-17/h3-5,7-8,11-14,16H,6,9-10H2,1-2H3,(H,22,23)
InChIKeyUSKFOKVRXJFZHT-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.92
Rot. Bonds8

About (1-oxo-1-phenylpropan-2-yl) 5-(4-methylanilino)-5-oxopentanoate

(1-oxo-1-phenylpropan-2-yl) 5-(4-methylanilino)-5-oxopentanoate (PubChem CID 2901381) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 5-(4-methylanilino)-5-oxopentanoate.

Molecular Properties

Compound Name(1-oxo-1-phenylpropan-2-yl) 5-(4-methylanilino)-5-oxopentanoate
PubChem CID2901381
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name(1-oxo-1-phenylpropan-2-yl) 5-(4-methylanilino)-5-oxopentanoate
SMILESCc1ccc(NC(=O)CCCC(=O)OC(C)C(=O)c2ccccc2)cc1
InChIInChI=1S/C21H23NO4/c1-15-11-13-18(14-12-15)22-19(23)9-6-10-20(24)26-16(2)21(25)17-7-4-3-5-8-17/h3-5,7-8,11-14,16H,6,9-10H2,1-2H3,(H,22,23)
InChIKeyUSKFOKVRXJFZHT-UHFFFAOYSA-N
XLogP3.92
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylpropan-2-yl) 5-(4-methylanilino)-5-oxopentanoate?
The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 5-(4-methylanilino)-5-oxopentanoate (CID 2901381) is (1-oxo-1-phenylpropan-2-yl) 5-(4-methylanilino)-5-oxopentanoate.
What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) 5-(4-methylanilino)-5-oxopentanoate?
The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) 5-(4-methylanilino)-5-oxopentanoate is Cc1ccc(NC(=O)CCCC(=O)OC(C)C(=O)c2ccccc2)cc1.
What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) 5-(4-methylanilino)-5-oxopentanoate?
The InChIKey is USKFOKVRXJFZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-15-11-13-18(14-12-15)22-19(23)9-6-10-20(24)26-16(2)21(25)17-7-4-3-5-8-17/h3-5,7-8,11-14,16H,6,9-10H2,1-2H3,(H,22,23).
What are the key properties of (1-oxo-1-phenylpropan-2-yl) 5-(4-methylanilino)-5-oxopentanoate?
(1-oxo-1-phenylpropan-2-yl) 5-(4-methylanilino)-5-oxopentanoate has a molecular weight of 353.42 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylpropan-2-yl) 5-(4-methylanilino)-5-oxopentanoate is sourced from PubChem (CID 2901381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).