5-(4-acetamidophenyl)-5-oxopentanoic acid;5-(4-aminophenyl)-5-oxopentanoic acid

C24H28N2O7 — CID 158553917

IUPAC5-(4-acetamidophenyl)-5-oxopentanoic acid;5-(4-aminophenyl)-5-oxopentanoic acid
SMILESCC(=O)Nc1ccc(C(=O)CCCC(=O)O)cc1.Nc1ccc(C(=O)CCCC(=O)O)cc1
InChIInChI=1S/C13H15NO4.C11H13NO3/c1-9(15)14-11-7-5-10(6-8-11)12(16)3-2-4-13(17)18;12-9-6-4-8(5-7-9)10(13)2-1-3-11(14)15/h5-8H,2-4H2,1H3,(H,14,15)(H,17,18);4-7H,1-3,12H2,(H,14,15)
InChIKeyHQAXVBZOEZCPMA-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.79
Rot. Bonds11

About 5-(4-acetamidophenyl)-5-oxopentanoic acid;5-(4-aminophenyl)-5-oxopentanoic acid

5-(4-acetamidophenyl)-5-oxopentanoic acid;5-(4-aminophenyl)-5-oxopentanoic acid (PubChem CID 158553917) has the molecular formula C24H28N2O7 and a molecular weight of 456.50 g/mol. Its IUPAC name is 5-(4-acetamidophenyl)-5-oxopentanoic acid;5-(4-aminophenyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-acetamidophenyl)-5-oxopentanoic acid;5-(4-aminophenyl)-5-oxopentanoic acid
PubChem CID158553917
Molecular FormulaC24H28N2O7
Molecular Weight456.50 g/mol
Exact Mass456.19
IUPAC Name5-(4-acetamidophenyl)-5-oxopentanoic acid;5-(4-aminophenyl)-5-oxopentanoic acid
SMILESCC(=O)Nc1ccc(C(=O)CCCC(=O)O)cc1.Nc1ccc(C(=O)CCCC(=O)O)cc1
InChIInChI=1S/C13H15NO4.C11H13NO3/c1-9(15)14-11-7-5-10(6-8-11)12(16)3-2-4-13(17)18;12-9-6-4-8(5-7-9)10(13)2-1-3-11(14)15/h5-8H,2-4H2,1H3,(H,14,15)(H,17,18);4-7H,1-3,12H2,(H,14,15)
InChIKeyHQAXVBZOEZCPMA-UHFFFAOYSA-N
XLogP3.79
TPSA163.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-aminopropanoyl)phenyl]acetamide
CID 82341482
N-(4-nonanoylphenyl)acetamide
CID 65449309
[4-(4-acetamidophenyl)-4-oxobutyl]-trimethylazanium
CID 58053073
4-(4-aminoanilino)-1-(4-aminophenyl)butan-1-one
CID 58212344
N-[4-[4-(diethylamino)butanoyl]phenyl]acetamide
CID 160663659
5-[4-(4-aminophenoxy)anilino]-5-oxopentanoic acid
CID 18877669
5-(4-acetamidophenyl)pentanoic acid
CID 82255364
4-acetamidobenzoic acid;butanoic acid
CID 159836092
1-(4-aminophenyl)-4-hydroxybutan-1-one
CID 53407117
5-(4-hydroxyphenyl)-5-oxopentanoic acid
CID 58253057
5-(4-ethylsulfonylphenyl)-5-oxopentanoic acid
CID 82502263
N-[4-(3-cyanopropanoyl)phenyl]acetamide
CID 2807363

Frequently Asked Questions

What is the IUPAC name of 5-(4-acetamidophenyl)-5-oxopentanoic acid;5-(4-aminophenyl)-5-oxopentanoic acid?
The IUPAC name of 5-(4-acetamidophenyl)-5-oxopentanoic acid;5-(4-aminophenyl)-5-oxopentanoic acid (CID 158553917) is 5-(4-acetamidophenyl)-5-oxopentanoic acid;5-(4-aminophenyl)-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-acetamidophenyl)-5-oxopentanoic acid;5-(4-aminophenyl)-5-oxopentanoic acid?
The canonical SMILES for 5-(4-acetamidophenyl)-5-oxopentanoic acid;5-(4-aminophenyl)-5-oxopentanoic acid is CC(=O)Nc1ccc(C(=O)CCCC(=O)O)cc1.Nc1ccc(C(=O)CCCC(=O)O)cc1.
What is the InChIKey of 5-(4-acetamidophenyl)-5-oxopentanoic acid;5-(4-aminophenyl)-5-oxopentanoic acid?
The InChIKey is HQAXVBZOEZCPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4.C11H13NO3/c1-9(15)14-11-7-5-10(6-8-11)12(16)3-2-4-13(17)18;12-9-6-4-8(5-7-9)10(13)2-1-3-11(14)15/h5-8H,2-4H2,1H3,(H,14,15)(H,17,18);4-7H,1-3,12H2,(H,14,15).
What are the key properties of 5-(4-acetamidophenyl)-5-oxopentanoic acid;5-(4-aminophenyl)-5-oxopentanoic acid?
5-(4-acetamidophenyl)-5-oxopentanoic acid;5-(4-aminophenyl)-5-oxopentanoic acid has a molecular weight of 456.50 g/mol, XLogP of 3.79, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetamidophenyl)-5-oxopentanoic acid;5-(4-aminophenyl)-5-oxopentanoic acid is sourced from PubChem (CID 158553917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).