2-[[2,4,6-trichloro-3-(hexanoylamino)phenyl]methyl]butanoic acid

C17H22Cl3NO3 — CID 88840087

IUPAC2-[[2,4,6-trichloro-3-(hexanoylamino)phenyl]methyl]butanoic acid
SMILESCCCCCC(=O)Nc1c(Cl)cc(Cl)c(CC(CC)C(=O)O)c1Cl
InChIInChI=1S/C17H22Cl3NO3/c1-3-5-6-7-14(22)21-16-13(19)9-12(18)11(15(16)20)8-10(4-2)17(23)24/h9-10H,3-8H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyLSOVVFMHNLLOFR-UHFFFAOYSA-N
MW394.73 g/mol
LogP5.82
Rot. Bonds9

About 2-[[2,4,6-trichloro-3-(hexanoylamino)phenyl]methyl]butanoic acid

2-[[2,4,6-trichloro-3-(hexanoylamino)phenyl]methyl]butanoic acid (PubChem CID 88840087) has the molecular formula C17H22Cl3NO3 and a molecular weight of 394.73 g/mol. Its IUPAC name is 2-[[2,4,6-trichloro-3-(hexanoylamino)phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[2,4,6-trichloro-3-(hexanoylamino)phenyl]methyl]butanoic acid
PubChem CID88840087
Molecular FormulaC17H22Cl3NO3
Molecular Weight394.73 g/mol
Exact Mass393.07
IUPAC Name2-[[2,4,6-trichloro-3-(hexanoylamino)phenyl]methyl]butanoic acid
SMILESCCCCCC(=O)Nc1c(Cl)cc(Cl)c(CC(CC)C(=O)O)c1Cl
InChIInChI=1S/C17H22Cl3NO3/c1-3-5-6-7-14(22)21-16-13(19)9-12(18)11(15(16)20)8-10(4-2)17(23)24/h9-10H,3-8H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyLSOVVFMHNLLOFR-UHFFFAOYSA-N
XLogP5.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.73
LogP ≤ 55.82
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-[[2,4,6-trichloro-3-(hexanoylamino)phenyl]methyl]butanoic acid?
The IUPAC name of 2-[[2,4,6-trichloro-3-(hexanoylamino)phenyl]methyl]butanoic acid (CID 88840087) is 2-[[2,4,6-trichloro-3-(hexanoylamino)phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[2,4,6-trichloro-3-(hexanoylamino)phenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[2,4,6-trichloro-3-(hexanoylamino)phenyl]methyl]butanoic acid is CCCCCC(=O)Nc1c(Cl)cc(Cl)c(CC(CC)C(=O)O)c1Cl.
What is the InChIKey of 2-[[2,4,6-trichloro-3-(hexanoylamino)phenyl]methyl]butanoic acid?
The InChIKey is LSOVVFMHNLLOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl3NO3/c1-3-5-6-7-14(22)21-16-13(19)9-12(18)11(15(16)20)8-10(4-2)17(23)24/h9-10H,3-8H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-[[2,4,6-trichloro-3-(hexanoylamino)phenyl]methyl]butanoic acid?
2-[[2,4,6-trichloro-3-(hexanoylamino)phenyl]methyl]butanoic acid has a molecular weight of 394.73 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,4,6-trichloro-3-(hexanoylamino)phenyl]methyl]butanoic acid is sourced from PubChem (CID 88840087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).