3-[4-(N-carbamoyl-3,4,5-trichloroanilino)phenoxy]-2-methylpropanoic acid

C17H15Cl3N2O4 — CID 54311394

IUPAC3-[4-(N-carbamoyl-3,4,5-trichloroanilino)phenoxy]-2-methylpropanoic acid
SMILESCC(COc1ccc(N(C(N)=O)c2cc(Cl)c(Cl)c(Cl)c2)cc1)C(=O)O
InChIInChI=1S/C17H15Cl3N2O4/c1-9(16(23)24)8-26-12-4-2-10(3-5-12)22(17(21)25)11-6-13(18)15(20)14(19)7-11/h2-7,9H,8H2,1H3,(H2,21,25)(H,23,24)
InChIKeySLDLBKSUPLWKHR-UHFFFAOYSA-N
MW417.68 g/mol
LogP4.96
Rot. Bonds6

About 3-[4-(N-carbamoyl-3,4,5-trichloroanilino)phenoxy]-2-methylpropanoic acid

3-[4-(N-carbamoyl-3,4,5-trichloroanilino)phenoxy]-2-methylpropanoic acid (PubChem CID 54311394) has the molecular formula C17H15Cl3N2O4 and a molecular weight of 417.68 g/mol. Its IUPAC name is 3-[4-(N-carbamoyl-3,4,5-trichloroanilino)phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-(N-carbamoyl-3,4,5-trichloroanilino)phenoxy]-2-methylpropanoic acid
PubChem CID54311394
Molecular FormulaC17H15Cl3N2O4
Molecular Weight417.68 g/mol
Exact Mass416.01
IUPAC Name3-[4-(N-carbamoyl-3,4,5-trichloroanilino)phenoxy]-2-methylpropanoic acid
SMILESCC(COc1ccc(N(C(N)=O)c2cc(Cl)c(Cl)c(Cl)c2)cc1)C(=O)O
InChIInChI=1S/C17H15Cl3N2O4/c1-9(16(23)24)8-26-12-4-2-10(3-5-12)22(17(21)25)11-6-13(18)15(20)14(19)7-11/h2-7,9H,8H2,1H3,(H2,21,25)(H,23,24)
InChIKeySLDLBKSUPLWKHR-UHFFFAOYSA-N
XLogP4.96
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.68
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(N-carbamoyl-3,4,5-trichloroanilino)phenoxy]-2-methylpropanoic acid?
The IUPAC name of 3-[4-(N-carbamoyl-3,4,5-trichloroanilino)phenoxy]-2-methylpropanoic acid (CID 54311394) is 3-[4-(N-carbamoyl-3,4,5-trichloroanilino)phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-(N-carbamoyl-3,4,5-trichloroanilino)phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-(N-carbamoyl-3,4,5-trichloroanilino)phenoxy]-2-methylpropanoic acid is CC(COc1ccc(N(C(N)=O)c2cc(Cl)c(Cl)c(Cl)c2)cc1)C(=O)O.
What is the InChIKey of 3-[4-(N-carbamoyl-3,4,5-trichloroanilino)phenoxy]-2-methylpropanoic acid?
The InChIKey is SLDLBKSUPLWKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl3N2O4/c1-9(16(23)24)8-26-12-4-2-10(3-5-12)22(17(21)25)11-6-13(18)15(20)14(19)7-11/h2-7,9H,8H2,1H3,(H2,21,25)(H,23,24).
What are the key properties of 3-[4-(N-carbamoyl-3,4,5-trichloroanilino)phenoxy]-2-methylpropanoic acid?
3-[4-(N-carbamoyl-3,4,5-trichloroanilino)phenoxy]-2-methylpropanoic acid has a molecular weight of 417.68 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(N-carbamoyl-3,4,5-trichloroanilino)phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 54311394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).