(2,4,6-triiodophenyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C18H16I3NO4 — CID 146365900

IUPAC(2,4,6-triiodophenyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)Oc2c(I)cc(I)cc2I)cc1
InChIInChI=1S/C18H16I3NO4/c1-18(2,3)26-17(24)22-12-6-4-10(5-7-12)16(23)25-15-13(20)8-11(19)9-14(15)21/h4-9H,1-3H3,(H,22,24)
InChIKeyXTAIVUOIEMVTKB-UHFFFAOYSA-N
MW691.04 g/mol
LogP6.07
Rot. Bonds3

About (2,4,6-triiodophenyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

(2,4,6-triiodophenyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 146365900) has the molecular formula C18H16I3NO4 and a molecular weight of 691.04 g/mol. Its IUPAC name is (2,4,6-triiodophenyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Name(2,4,6-triiodophenyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID146365900
Molecular FormulaC18H16I3NO4
Molecular Weight691.04 g/mol
Exact Mass690.82
IUPAC Name(2,4,6-triiodophenyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)Oc2c(I)cc(I)cc2I)cc1
InChIInChI=1S/C18H16I3NO4/c1-18(2,3)26-17(24)22-12-6-4-10(5-7-12)16(23)25-15-13(20)8-11(19)9-14(15)21/h4-9H,1-3H3,(H,22,24)
InChIKeyXTAIVUOIEMVTKB-UHFFFAOYSA-N
XLogP6.07
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.04
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2,4,6-triiodophenyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate with MolForge

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Related Compounds

bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] benzene-1,4-dicarboxylate
CID 168866198
tert-butyl N-[4-[(3-iodophenyl)carbamoyl]phenyl]carbamate
CID 26245474
tert-butyl N-[4-[2-(3-iodophenyl)acetyl]phenyl]carbamate
CID 58408747
methyl 2-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 121396611
tert-butyl N-(4-butanoylphenyl)carbamate
CID 69331401
(2,5-dihydroxypyrrol-1-yl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 91176429
tert-butyl N-[4-[[4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]phenyl]carbamoyl]phenyl]carbamate
CID 67687065
4-[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-2,3,5,6-tetrafluorobenzoic acid
CID 153468007
tert-butyl N-[4-(2-chloroacetyl)phenyl]carbamate
CID 74788467
tert-butyl N-[4-[amino(methyl)carbamoyl]phenyl]carbamate
CID 22419684
tert-butyl N-(4-sulfanylphenyl)carbamate
CID 59412418
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]benzoate
CID 25179118

Frequently Asked Questions

What is the IUPAC name of (2,4,6-triiodophenyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of (2,4,6-triiodophenyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 146365900) is (2,4,6-triiodophenyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for (2,4,6-triiodophenyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for (2,4,6-triiodophenyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is CC(C)(C)OC(=O)Nc1ccc(C(=O)Oc2c(I)cc(I)cc2I)cc1.
What is the InChIKey of (2,4,6-triiodophenyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is XTAIVUOIEMVTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16I3NO4/c1-18(2,3)26-17(24)22-12-6-4-10(5-7-12)16(23)25-15-13(20)8-11(19)9-14(15)21/h4-9H,1-3H3,(H,22,24).
What are the key properties of (2,4,6-triiodophenyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
(2,4,6-triiodophenyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 691.04 g/mol, XLogP of 6.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-triiodophenyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 146365900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).