1-[(2R)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-(4-methoxyphenyl)urea

C16H12Cl4N2O4 — CID 1242923

IUPAC1-[(2R)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N[C@]2(C(Cl)(Cl)Cl)Oc3ccc(Cl)cc3O2)cc1
InChIInChI=1S/C16H12Cl4N2O4/c1-24-11-5-3-10(4-6-11)21-14(23)22-16(15(18,19)20)25-12-7-2-9(17)8-13(12)26-16/h2-8H,1H3,(H2,21,22,23)/t16-/m1/s1
InChIKeyMAPGTRRAVGUOLY-MRXNPFEDSA-N
MW438.09 g/mol
LogP4.97
Rot. Bonds3

About 1-[(2R)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-(4-methoxyphenyl)urea

1-[(2R)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-(4-methoxyphenyl)urea (PubChem CID 1242923) has the molecular formula C16H12Cl4N2O4 and a molecular weight of 438.09 g/mol. Its IUPAC name is 1-[(2R)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[(2R)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-(4-methoxyphenyl)urea
PubChem CID1242923
Molecular FormulaC16H12Cl4N2O4
Molecular Weight438.09 g/mol
Exact Mass435.96
IUPAC Name1-[(2R)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N[C@]2(C(Cl)(Cl)Cl)Oc3ccc(Cl)cc3O2)cc1
InChIInChI=1S/C16H12Cl4N2O4/c1-24-11-5-3-10(4-6-11)21-14(23)22-16(15(18,19)20)25-12-7-2-9(17)8-13(12)26-16/h2-8H,1H3,(H2,21,22,23)/t16-/m1/s1
InChIKeyMAPGTRRAVGUOLY-MRXNPFEDSA-N
XLogP4.97
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.09
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 2160806
1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(4-ethoxyphenyl)urea
CID 2160807
1-(3-chlorophenyl)-3-(4-methoxyphenyl)urea
CID 727874
methyl N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 5023924
dimethyl 2-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzene-1,4-dicarboxylate
CID 2160723
1,3-bis(4-methoxyphenyl)urea
CID 139045428
1-(4-chlorophenyl)-3-(3,5-dimethoxyphenyl)urea
CID 5080990
1-[2-(2,4-dichlorophenyl)ethyl]-3-(4-methoxyphenyl)urea
CID 108991031
1-(3-chloro-4-hydroxyphenyl)-3-(4-methoxyphenyl)urea
CID 64788507
1-(4-chlorophenyl)-3-[(3,5-dimethoxyphenyl)methyl]urea
CID 23819690
1-(4-chlorophenyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea
CID 113213625
1-(4-methoxyphenyl)-3-propan-2-ylurea
CID 4616042

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[(2R)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-(4-methoxyphenyl)urea (CID 1242923) is 1-[(2R)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[(2R)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[(2R)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)N[C@]2(C(Cl)(Cl)Cl)Oc3ccc(Cl)cc3O2)cc1.
What is the InChIKey of 1-[(2R)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-(4-methoxyphenyl)urea?
The InChIKey is MAPGTRRAVGUOLY-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H12Cl4N2O4/c1-24-11-5-3-10(4-6-11)21-14(23)22-16(15(18,19)20)25-12-7-2-9(17)8-13(12)26-16/h2-8H,1H3,(H2,21,22,23)/t16-/m1/s1.
What are the key properties of 1-[(2R)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-(4-methoxyphenyl)urea?
1-[(2R)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-(4-methoxyphenyl)urea has a molecular weight of 438.09 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 1242923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).