2-(2-phenylanilino)decanoic acid

C22H29NO2 — CID 172791149

IUPAC2-(2-phenylanilino)decanoic acid
SMILESCCCCCCCCC(Nc1ccccc1-c1ccccc1)C(=O)O
InChIInChI=1S/C22H29NO2/c1-2-3-4-5-6-10-17-21(22(24)25)23-20-16-12-11-15-19(20)18-13-8-7-9-14-18/h7-9,11-16,21,23H,2-6,10,17H2,1H3,(H,24,25)
InChIKeyPOUWTFMTECJTGQ-UHFFFAOYSA-N
MW339.48 g/mol
LogP5.97
Rot. Bonds11

About 2-(2-phenylanilino)decanoic acid

2-(2-phenylanilino)decanoic acid (PubChem CID 172791149) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 2-(2-phenylanilino)decanoic acid.

Molecular Properties

Compound Name2-(2-phenylanilino)decanoic acid
PubChem CID172791149
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name2-(2-phenylanilino)decanoic acid
SMILESCCCCCCCCC(Nc1ccccc1-c1ccccc1)C(=O)O
InChIInChI=1S/C22H29NO2/c1-2-3-4-5-6-10-17-21(22(24)25)23-20-16-12-11-15-19(20)18-13-8-7-9-14-18/h7-9,11-16,21,23H,2-6,10,17H2,1H3,(H,24,25)
InChIKeyPOUWTFMTECJTGQ-UHFFFAOYSA-N
XLogP5.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.48
LogP ≤ 55.97
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylanilino)decanoic acid?
The IUPAC name of 2-(2-phenylanilino)decanoic acid (CID 172791149) is 2-(2-phenylanilino)decanoic acid.
What is the SMILES notation for 2-(2-phenylanilino)decanoic acid?
The canonical SMILES for 2-(2-phenylanilino)decanoic acid is CCCCCCCCC(Nc1ccccc1-c1ccccc1)C(=O)O.
What is the InChIKey of 2-(2-phenylanilino)decanoic acid?
The InChIKey is POUWTFMTECJTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2/c1-2-3-4-5-6-10-17-21(22(24)25)23-20-16-12-11-15-19(20)18-13-8-7-9-14-18/h7-9,11-16,21,23H,2-6,10,17H2,1H3,(H,24,25).
What are the key properties of 2-(2-phenylanilino)decanoic acid?
2-(2-phenylanilino)decanoic acid has a molecular weight of 339.48 g/mol, XLogP of 5.97, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylanilino)decanoic acid is sourced from PubChem (CID 172791149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).