(2-methoxyphenyl) N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate

C20H20Cl3NO5 — CID 3963953

IUPAC(2-methoxyphenyl) N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESCOc1ccccc1OC(=O)NC1(C(Cl)(Cl)Cl)Oc2ccc(C(C)(C)C)cc2O1
InChIInChI=1S/C20H20Cl3NO5/c1-18(2,3)12-9-10-15-16(11-12)29-20(28-15,19(21,22)23)24-17(25)27-14-8-6-5-7-13(14)26-4/h5-11H,1-4H3,(H,24,25)
InChIKeyAIGMDWCTULVKHE-UHFFFAOYSA-N
MW460.74 g/mol
LogP5.58
Rot. Bonds3

About (2-methoxyphenyl) N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate

(2-methoxyphenyl) N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate (PubChem CID 3963953) has the molecular formula C20H20Cl3NO5 and a molecular weight of 460.74 g/mol. Its IUPAC name is (2-methoxyphenyl) N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate.

Molecular Properties

Compound Name(2-methoxyphenyl) N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate
PubChem CID3963953
Molecular FormulaC20H20Cl3NO5
Molecular Weight460.74 g/mol
Exact Mass459.04
IUPAC Name(2-methoxyphenyl) N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESCOc1ccccc1OC(=O)NC1(C(Cl)(Cl)Cl)Oc2ccc(C(C)(C)C)cc2O1
InChIInChI=1S/C20H20Cl3NO5/c1-18(2,3)12-9-10-15-16(11-12)29-20(28-15,19(21,22)23)24-17(25)27-14-8-6-5-7-13(14)26-4/h5-11H,1-4H3,(H,24,25)
InChIKeyAIGMDWCTULVKHE-UHFFFAOYSA-N
XLogP5.58
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.74
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-(tert-butyl)-2-(trichloromethyl)benzo[d][1,3]dioxol-2-yl)acetamide
CID 3104196
N-(5-(tert-butyl)-2-(trichloromethyl)benzo[d][1,3]dioxol-2-yl)-2,6-dimethylmorpholine-4-carboxamide
CID 4120320
N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide
CID 4259610
4-Tert-butylphenyl 2-(trifluoromethyl)-1,3-benzodioxol-2-ylcarbamate
CID 1207986
methyl N-[(2S)-5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 39935489
methyl N-[(2R)-5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 39935490
methyl N-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 42960655
Tert-butyl 5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-ylcarbamate
CID 3094825
(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-amine
CID 821538
(2S)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-amine
CID 821539
N-[(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide
CID 1042539
N-[(2S)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide
CID 1042540

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl) N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate?
The IUPAC name of (2-methoxyphenyl) N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate (CID 3963953) is (2-methoxyphenyl) N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate.
What is the SMILES notation for (2-methoxyphenyl) N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate?
The canonical SMILES for (2-methoxyphenyl) N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate is COc1ccccc1OC(=O)NC1(C(Cl)(Cl)Cl)Oc2ccc(C(C)(C)C)cc2O1.
What is the InChIKey of (2-methoxyphenyl) N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate?
The InChIKey is AIGMDWCTULVKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl3NO5/c1-18(2,3)12-9-10-15-16(11-12)29-20(28-15,19(21,22)23)24-17(25)27-14-8-6-5-7-13(14)26-4/h5-11H,1-4H3,(H,24,25).
What are the key properties of (2-methoxyphenyl) N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate?
(2-methoxyphenyl) N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate has a molecular weight of 460.74 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl) N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]carbamate is sourced from PubChem (CID 3963953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).