3-(3,4-dichlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)urea

C12H14Cl5N2O4P — CID 12906052

IUPAC3-(3,4-dichlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)urea
SMILESCOP(=O)(OC)C(N(C)C(=O)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H14Cl5N2O4P/c1-19(10(12(15,16)17)24(21,22-2)23-3)11(20)18-7-4-5-8(13)9(14)6-7/h4-6,10H,1-3H3,(H,18,20)
InChIKeyUCHIJDVHYGSJSI-UHFFFAOYSA-N
MW458.49 g/mol
LogP5.64
Rot. Bonds5

About 3-(3,4-dichlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)urea

3-(3,4-dichlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)urea (PubChem CID 12906052) has the molecular formula C12H14Cl5N2O4P and a molecular weight of 458.49 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)urea.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)urea
PubChem CID12906052
Molecular FormulaC12H14Cl5N2O4P
Molecular Weight458.49 g/mol
Exact Mass455.91
IUPAC Name3-(3,4-dichlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)urea
SMILESCOP(=O)(OC)C(N(C)C(=O)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H14Cl5N2O4P/c1-19(10(12(15,16)17)24(21,22-2)23-3)11(20)18-7-4-5-8(13)9(14)6-7/h4-6,10H,1-3H3,(H,18,20)
InChIKeyUCHIJDVHYGSJSI-UHFFFAOYSA-N
XLogP5.64
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.49
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dichlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-ethylsulfanylethyl)urea
CID 12906047
3-(3,4-dichlorophenyl)-1-methyl-1-(methylamino)urea
CID 12537925
3-(3,4-dichlorophenyl)-1,1-dimethylurea;1,1-dimethylurea
CID 175137173
1-[(3,4-dichlorophenyl)carbamoyl]-1,3,3-trimethylurea
CID 12876090
1-tert-butylsulfonyl-3-(3,4-dichlorophenyl)-1-methylurea
CID 21414083
1-tert-butyl-3-(3,4-dichlorophenyl)-1-ethylurea
CID 108866426
3-(3,4-dichlorophenyl)-1-methyl-1-(2-methylpropyl)urea
CID 47278262
1-[(4-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-1-(dimethoxyphosphorylmethyl)urea
CID 3424360
3-(3,4-dichlorophenyl)-1-methyl-1-[(2-methylphenyl)methyl]urea
CID 24528577
1-benzhydryl-3-(3,4-dichlorophenyl)-1-[(2-methoxyphenyl)methyl]urea
CID 42709304
1-[2-(4-chlorophenyl)ethyl]-3-(3,4-dichlorophenyl)-1-(dimethoxyphosphorylmethyl)urea
CID 4134094
N-(3,4-dichlorophenyl)-3-(dimethylcarbamoylamino)-4-methoxybenzamide
CID 118878026

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)urea?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)urea (CID 12906052) is 3-(3,4-dichlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)urea.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)urea?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)urea is COP(=O)(OC)C(N(C)C(=O)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)urea?
The InChIKey is UCHIJDVHYGSJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl5N2O4P/c1-19(10(12(15,16)17)24(21,22-2)23-3)11(20)18-7-4-5-8(13)9(14)6-7/h4-6,10H,1-3H3,(H,18,20).
What are the key properties of 3-(3,4-dichlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)urea?
3-(3,4-dichlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)urea has a molecular weight of 458.49 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)urea is sourced from PubChem (CID 12906052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).