7-[4-[(4-acetamidophenyl)methyl]phenyl]heptanoic acid

C22H27NO3 — CID 15667466

IUPAC7-[4-[(4-acetamidophenyl)methyl]phenyl]heptanoic acid
SMILESCC(=O)Nc1ccc(Cc2ccc(CCCCCCC(=O)O)cc2)cc1
InChIInChI=1S/C22H27NO3/c1-17(24)23-21-14-12-20(13-15-21)16-19-10-8-18(9-11-19)6-4-2-3-5-7-22(25)26/h8-15H,2-7,16H2,1H3,(H,23,24)(H,25,26)
InChIKeyUULLOISKQVXKGF-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.81
Rot. Bonds10

About 7-[4-[(4-acetamidophenyl)methyl]phenyl]heptanoic acid

7-[4-[(4-acetamidophenyl)methyl]phenyl]heptanoic acid (PubChem CID 15667466) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 7-[4-[(4-acetamidophenyl)methyl]phenyl]heptanoic acid.

Molecular Properties

Compound Name7-[4-[(4-acetamidophenyl)methyl]phenyl]heptanoic acid
PubChem CID15667466
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name7-[4-[(4-acetamidophenyl)methyl]phenyl]heptanoic acid
SMILESCC(=O)Nc1ccc(Cc2ccc(CCCCCCC(=O)O)cc2)cc1
InChIInChI=1S/C22H27NO3/c1-17(24)23-21-14-12-20(13-15-21)16-19-10-8-18(9-11-19)6-4-2-3-5-7-22(25)26/h8-15H,2-7,16H2,1H3,(H,23,24)(H,25,26)
InChIKeyUULLOISKQVXKGF-UHFFFAOYSA-N
XLogP4.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(4-acetamidophenyl)pentanoic acid
CID 82255364
5-[4-[[4-(6-methoxy-6-oxohexyl)phenyl]methyl]phenyl]pentanoic acid
CID 4158942
5-[4-(2,2-dimethylpropanoylamino)phenyl]pentanoic acid
CID 82260196
3-[4-(4-acetamidophenyl)butanoylamino]propanoic acid
CID 82224433
5-[4-[(N'-methylcarbamimidoyl)amino]phenyl]pentanoic acid
CID 68912100
10-(4-methylphenyl)decanoic acid
CID 54262490
15-phenylpentadecanoic acid
CID 2737151
N-(4-heptylphenyl)heptanamide
CID 101077737
6-(4-fluorophenyl)hexanoic acid
CID 14739735
7-(4-iodophenyl)heptanoic acid
CID 177483295
3-[4-(octanoylamino)phenyl]propanoic acid
CID 81370098
N-[4-(4-cyclobutylbutyl)phenyl]acetamide
CID 130280678

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(4-acetamidophenyl)methyl]phenyl]heptanoic acid?
The IUPAC name of 7-[4-[(4-acetamidophenyl)methyl]phenyl]heptanoic acid (CID 15667466) is 7-[4-[(4-acetamidophenyl)methyl]phenyl]heptanoic acid.
What is the SMILES notation for 7-[4-[(4-acetamidophenyl)methyl]phenyl]heptanoic acid?
The canonical SMILES for 7-[4-[(4-acetamidophenyl)methyl]phenyl]heptanoic acid is CC(=O)Nc1ccc(Cc2ccc(CCCCCCC(=O)O)cc2)cc1.
What is the InChIKey of 7-[4-[(4-acetamidophenyl)methyl]phenyl]heptanoic acid?
The InChIKey is UULLOISKQVXKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-17(24)23-21-14-12-20(13-15-21)16-19-10-8-18(9-11-19)6-4-2-3-5-7-22(25)26/h8-15H,2-7,16H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 7-[4-[(4-acetamidophenyl)methyl]phenyl]heptanoic acid?
7-[4-[(4-acetamidophenyl)methyl]phenyl]heptanoic acid has a molecular weight of 353.46 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(4-acetamidophenyl)methyl]phenyl]heptanoic acid is sourced from PubChem (CID 15667466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).