2-[methyl-[3,3,3-tris(4-chlorophenyl)propyl]amino]acetic acid

C24H22Cl3NO2 — CID 21019863

IUPAC2-[methyl-[3,3,3-tris(4-chlorophenyl)propyl]amino]acetic acid
SMILESCN(CCC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1)CC(=O)O
InChIInChI=1S/C24H22Cl3NO2/c1-28(16-23(29)30)15-14-24(17-2-8-20(25)9-3-17,18-4-10-21(26)11-5-18)19-6-12-22(27)13-7-19/h2-13H,14-16H2,1H3,(H,29,30)
InChIKeyXGOJKQDGRCVMLI-UHFFFAOYSA-N
MW462.80 g/mol
LogP6.39
Rot. Bonds8

About 2-[methyl-[3,3,3-tris(4-chlorophenyl)propyl]amino]acetic acid

2-[methyl-[3,3,3-tris(4-chlorophenyl)propyl]amino]acetic acid (PubChem CID 21019863) has the molecular formula C24H22Cl3NO2 and a molecular weight of 462.80 g/mol. Its IUPAC name is 2-[methyl-[3,3,3-tris(4-chlorophenyl)propyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[3,3,3-tris(4-chlorophenyl)propyl]amino]acetic acid
PubChem CID21019863
Molecular FormulaC24H22Cl3NO2
Molecular Weight462.80 g/mol
Exact Mass461.07
IUPAC Name2-[methyl-[3,3,3-tris(4-chlorophenyl)propyl]amino]acetic acid
SMILESCN(CCC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1)CC(=O)O
InChIInChI=1S/C24H22Cl3NO2/c1-28(16-23(29)30)15-14-24(17-2-8-20(25)9-3-17,18-4-10-21(26)11-5-18)19-6-12-22(27)13-7-19/h2-13H,14-16H2,1H3,(H,29,30)
InChIKeyXGOJKQDGRCVMLI-UHFFFAOYSA-N
XLogP6.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.80
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3,3,3-tris(4-chlorophenyl)propyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[3,3,3-tris(4-chlorophenyl)propyl]amino]acetic acid (CID 21019863) is 2-[methyl-[3,3,3-tris(4-chlorophenyl)propyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[3,3,3-tris(4-chlorophenyl)propyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[3,3,3-tris(4-chlorophenyl)propyl]amino]acetic acid is CN(CCC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1)CC(=O)O.
What is the InChIKey of 2-[methyl-[3,3,3-tris(4-chlorophenyl)propyl]amino]acetic acid?
The InChIKey is XGOJKQDGRCVMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl3NO2/c1-28(16-23(29)30)15-14-24(17-2-8-20(25)9-3-17,18-4-10-21(26)11-5-18)19-6-12-22(27)13-7-19/h2-13H,14-16H2,1H3,(H,29,30).
What are the key properties of 2-[methyl-[3,3,3-tris(4-chlorophenyl)propyl]amino]acetic acid?
2-[methyl-[3,3,3-tris(4-chlorophenyl)propyl]amino]acetic acid has a molecular weight of 462.80 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3,3,3-tris(4-chlorophenyl)propyl]amino]acetic acid is sourced from PubChem (CID 21019863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).