(4-iodo-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate

C19H16ClF3INO4 — CID 3500232

IUPAC(4-iodo-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESCc1cc(OC(=O)NC2(C(F)(F)F)Oc3ccc(Cl)cc3O2)c(C(C)C)cc1I
InChIInChI=1S/C19H16ClF3INO4/c1-9(2)12-8-13(24)10(3)6-15(12)27-17(26)25-19(18(21,22)23)28-14-5-4-11(20)7-16(14)29-19/h4-9H,1-3H3,(H,25,26)
InChIKeyOBHOODITKOZMJT-UHFFFAOYSA-N
MW541.69 g/mol
LogP6.15
Rot. Bonds3

About (4-iodo-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate

(4-iodo-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate (PubChem CID 3500232) has the molecular formula C19H16ClF3INO4 and a molecular weight of 541.69 g/mol. Its IUPAC name is (4-iodo-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate.

Molecular Properties

Compound Name(4-iodo-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
PubChem CID3500232
Molecular FormulaC19H16ClF3INO4
Molecular Weight541.69 g/mol
Exact Mass540.98
IUPAC Name(4-iodo-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESCc1cc(OC(=O)NC2(C(F)(F)F)Oc3ccc(Cl)cc3O2)c(C(C)C)cc1I
InChIInChI=1S/C19H16ClF3INO4/c1-9(2)12-8-13(24)10(3)6-15(12)27-17(26)25-19(18(21,22)23)28-14-5-4-11(20)7-16(14)29-19/h4-9H,1-3H3,(H,25,26)
InChIKeyOBHOODITKOZMJT-UHFFFAOYSA-N
XLogP6.15
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-iodo-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The IUPAC name of (4-iodo-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate (CID 3500232) is (4-iodo-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate.
What is the SMILES notation for (4-iodo-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The canonical SMILES for (4-iodo-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate is Cc1cc(OC(=O)NC2(C(F)(F)F)Oc3ccc(Cl)cc3O2)c(C(C)C)cc1I.
What is the InChIKey of (4-iodo-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The InChIKey is OBHOODITKOZMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3INO4/c1-9(2)12-8-13(24)10(3)6-15(12)27-17(26)25-19(18(21,22)23)28-14-5-4-11(20)7-16(14)29-19/h4-9H,1-3H3,(H,25,26).
What are the key properties of (4-iodo-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
(4-iodo-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate has a molecular weight of 541.69 g/mol, XLogP of 6.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodo-5-methyl-2-propan-2-ylphenyl) N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate is sourced from PubChem (CID 3500232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).