3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-methoxyphenoxy]propanoic acid

C15H11Cl6N3O4 — CID 159011649

IUPAC3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-methoxyphenoxy]propanoic acid
SMILESCOc1cc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)ccc1OCCC(=O)O
InChIInChI=1S/C15H11Cl6N3O4/c1-27-9-6-7(2-3-8(9)28-5-4-10(25)26)11-22-12(14(16,17)18)24-13(23-11)15(19,20)21/h2-3,6H,4-5H2,1H3,(H,25,26)
InChIKeyJSOITUHGAYXXFG-UHFFFAOYSA-N
MW509.99 g/mol
LogP5.05
Rot. Bonds6

About 3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-methoxyphenoxy]propanoic acid

3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-methoxyphenoxy]propanoic acid (PubChem CID 159011649) has the molecular formula C15H11Cl6N3O4 and a molecular weight of 509.99 g/mol. Its IUPAC name is 3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-methoxyphenoxy]propanoic acid
PubChem CID159011649
Molecular FormulaC15H11Cl6N3O4
Molecular Weight509.99 g/mol
Exact Mass506.89
IUPAC Name3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-methoxyphenoxy]propanoic acid
SMILESCOc1cc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)ccc1OCCC(=O)O
InChIInChI=1S/C15H11Cl6N3O4/c1-27-9-6-7(2-3-8(9)28-5-4-10(25)26)11-22-12(14(16,17)18)24-13(23-11)15(19,20)21/h2-3,6H,4-5H2,1H3,(H,25,26)
InChIKeyJSOITUHGAYXXFG-UHFFFAOYSA-N
XLogP5.05
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.99
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
3-(5-amino-2-methoxyphenoxy)propanoic acid
CID 63948669
methyl 3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate
CID 14572905
2-[4-[4-(3,4-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
CID 85472663
2-[2-(3,4-dimethoxyphenyl)-1,2-dimethoxyethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
CID 150640710
3-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]propanoic acid
CID 175049616
3-methoxy-4-(4-methoxy-4-oxobutoxy)benzoic acid
CID 43378064
3-[(2-ethyl-6-methyl-3-pyridinyl)oxy]propanoic acid
CID 103174229
3-[5-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]propanoic acid
CID 154647322
3-(2-tert-butyl-4-methoxyphenoxy)propanoic acid
CID 16771116
2-[2-methoxy-4-(4-methoxyphenyl)phenoxy]ethanol
CID 145389562

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-methoxyphenoxy]propanoic acid?
The IUPAC name of 3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-methoxyphenoxy]propanoic acid (CID 159011649) is 3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-methoxyphenoxy]propanoic acid.
What is the SMILES notation for 3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-methoxyphenoxy]propanoic acid?
The canonical SMILES for 3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-methoxyphenoxy]propanoic acid is COc1cc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)ccc1OCCC(=O)O.
What is the InChIKey of 3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-methoxyphenoxy]propanoic acid?
The InChIKey is JSOITUHGAYXXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl6N3O4/c1-27-9-6-7(2-3-8(9)28-5-4-10(25)26)11-22-12(14(16,17)18)24-13(23-11)15(19,20)21/h2-3,6H,4-5H2,1H3,(H,25,26).
What are the key properties of 3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-methoxyphenoxy]propanoic acid?
3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-methoxyphenoxy]propanoic acid has a molecular weight of 509.99 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 159011649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).