2-[2-(3,4-dimethoxyphenyl)-1,2-dimethoxyethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine

C17H15Cl6N3O4 — CID 150640710

IUPAC2-[2-(3,4-dimethoxyphenyl)-1,2-dimethoxyethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
SMILESCOC(=C(OC)c1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C17H15Cl6N3O4/c1-27-9-6-5-8(7-10(9)28-2)11(29-3)12(30-4)13-24-14(16(18,19)20)26-15(25-13)17(21,22)23/h5-7H,1-4H3
InChIKeyIZVOCUOCQJUVQW-UHFFFAOYSA-N
MW538.04 g/mol
LogP5.66
Rot. Bonds6

About 2-[2-(3,4-dimethoxyphenyl)-1,2-dimethoxyethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine

2-[2-(3,4-dimethoxyphenyl)-1,2-dimethoxyethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine (PubChem CID 150640710) has the molecular formula C17H15Cl6N3O4 and a molecular weight of 538.04 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-1,2-dimethoxyethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-1,2-dimethoxyethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
PubChem CID150640710
Molecular FormulaC17H15Cl6N3O4
Molecular Weight538.04 g/mol
Exact Mass534.92
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-1,2-dimethoxyethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
SMILESCOC(=C(OC)c1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C17H15Cl6N3O4/c1-27-9-6-5-8(7-10(9)28-2)11(29-3)12(30-4)13-24-14(16(18,19)20)26-15(25-13)17(21,22)23/h5-7H,1-4H3
InChIKeyIZVOCUOCQJUVQW-UHFFFAOYSA-N
XLogP5.66
TPSA75.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.04
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-[2-(3,4-dimethoxyphenyl)-1,2-dimethoxyethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine 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

3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-methoxyphenoxy]propanoic acid
CID 159011649
3,4-dimethoxybenzoic acid;methanol
CID 144580050
2-(8-methoxynaphthalen-2-yl)-4,6-bis(trichloromethyl)-1,3,5-triazine
CID 175049139
[2-(3,4-dimethoxyphenyl)-2-oxoethyl]azanium chloride
CID 16740542
(Z)-3-(3,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-enenitrile
CID 15908328
methyl 3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate
CID 14572905
2-(3,4-dimethoxyphenyl)-2-oxoacetyl chloride
CID 141177100
1-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]ethanone
CID 117052432
N-(5-amino-2,2-dimethylpentyl)-3,4-dimethoxybenzamide
CID 106141080
(2-chlorophenyl) 3,4-dimethoxybenzoate
CID 19181520
3,3-bis(3,4-dimethoxyphenyl)prop-2-enal
CID 14347231
2-[4-[4-(3,4-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
CID 85472663

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-1,2-dimethoxyethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-1,2-dimethoxyethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine (CID 150640710) is 2-[2-(3,4-dimethoxyphenyl)-1,2-dimethoxyethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-1,2-dimethoxyethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-1,2-dimethoxyethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine is COC(=C(OC)c1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-1,2-dimethoxyethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
The InChIKey is IZVOCUOCQJUVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl6N3O4/c1-27-9-6-5-8(7-10(9)28-2)11(29-3)12(30-4)13-24-14(16(18,19)20)26-15(25-13)17(21,22)23/h5-7H,1-4H3.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-1,2-dimethoxyethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
2-[2-(3,4-dimethoxyphenyl)-1,2-dimethoxyethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine has a molecular weight of 538.04 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)-1,2-dimethoxyethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine is sourced from PubChem (CID 150640710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).