2-[2,4,5-trichloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid

C13H14Cl3NO4 — CID 70863837

IUPAC2-[2,4,5-trichloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H14Cl3NO4/c1-13(2,3)21-12(20)17(6-11(18)19)10-5-8(15)7(14)4-9(10)16/h4-5H,6H2,1-3H3,(H,18,19)
InChIKeyWBEQESBNOWEJOF-UHFFFAOYSA-N
MW354.62 g/mol
LogP4.47
Rot. Bonds3

About 2-[2,4,5-trichloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid

2-[2,4,5-trichloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid (PubChem CID 70863837) has the molecular formula C13H14Cl3NO4 and a molecular weight of 354.62 g/mol. Its IUPAC name is 2-[2,4,5-trichloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[2,4,5-trichloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid
PubChem CID70863837
Molecular FormulaC13H14Cl3NO4
Molecular Weight354.62 g/mol
Exact Mass353.00
IUPAC Name2-[2,4,5-trichloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H14Cl3NO4/c1-13(2,3)21-12(20)17(6-11(18)19)10-5-8(15)7(14)4-9(10)16/h4-5H,6H2,1-3H3,(H,18,19)
InChIKeyWBEQESBNOWEJOF-UHFFFAOYSA-N
XLogP4.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.62
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-[2,4,5-trichloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4,5-dichloro-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)anilino]acetic acid
CID 70863760
2-[4-bromo-2-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid
CID 139533317
CID 70026741
CID 70026741
2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39422832
2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)anilino]acetic acid
CID 69067890
2-[3-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid
CID 22135068
2-[(3-methyl-6-oxo-1H-pyridin-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 70941534
2-[(4-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39379328
tert-butyl N-(5-chloro-2-methylphenyl)-N-(2-methylprop-2-enyl)carbamate;ethane
CID 144619806
2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid;oxane
CID 70374539
2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 176575788
2-[methyl-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]methyl]amino]acetic acid
CID 89485002

Frequently Asked Questions

What is the IUPAC name of 2-[2,4,5-trichloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid?
The IUPAC name of 2-[2,4,5-trichloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid (CID 70863837) is 2-[2,4,5-trichloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid.
What is the SMILES notation for 2-[2,4,5-trichloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid?
The canonical SMILES for 2-[2,4,5-trichloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-[2,4,5-trichloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid?
The InChIKey is WBEQESBNOWEJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl3NO4/c1-13(2,3)21-12(20)17(6-11(18)19)10-5-8(15)7(14)4-9(10)16/h4-5H,6H2,1-3H3,(H,18,19).
What are the key properties of 2-[2,4,5-trichloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid?
2-[2,4,5-trichloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid has a molecular weight of 354.62 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4,5-trichloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid is sourced from PubChem (CID 70863837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).