tert-butyl N-[4-[2-(3-iodophenyl)acetyl]phenyl]carbamate

C19H20INO3 — CID 58408747

IUPACtert-butyl N-[4-[2-(3-iodophenyl)acetyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)Cc2cccc(I)c2)cc1
InChIInChI=1S/C19H20INO3/c1-19(2,3)24-18(23)21-16-9-7-14(8-10-16)17(22)12-13-5-4-6-15(20)11-13/h4-11H,12H2,1-3H3,(H,21,23)
InChIKeySOCNLKYEXPEDCJ-UHFFFAOYSA-N
MW437.28 g/mol
LogP5.06
Rot. Bonds4

About tert-butyl N-[4-[2-(3-iodophenyl)acetyl]phenyl]carbamate

tert-butyl N-[4-[2-(3-iodophenyl)acetyl]phenyl]carbamate (PubChem CID 58408747) has the molecular formula C19H20INO3 and a molecular weight of 437.28 g/mol. Its IUPAC name is tert-butyl N-[4-[2-(3-iodophenyl)acetyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-(3-iodophenyl)acetyl]phenyl]carbamate
PubChem CID58408747
Molecular FormulaC19H20INO3
Molecular Weight437.28 g/mol
Exact Mass437.05
IUPAC Nametert-butyl N-[4-[2-(3-iodophenyl)acetyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)Cc2cccc(I)c2)cc1
InChIInChI=1S/C19H20INO3/c1-19(2,3)24-18(23)21-16-9-7-14(8-10-16)17(22)12-13-5-4-6-15(20)11-13/h4-11H,12H2,1-3H3,(H,21,23)
InChIKeySOCNLKYEXPEDCJ-UHFFFAOYSA-N
XLogP5.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.28
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[(3-iodophenyl)carbamoyl]phenyl]carbamate
CID 26245474
tert-butyl N-(4-butanoylphenyl)carbamate
CID 69331401
4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid
CID 59558859
tert-butyl N-[4-(2-chloroacetyl)phenyl]carbamate
CID 74788467
tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674
(2,4,6-triiodophenyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 146365900
tert-butyl N-[3-(2-oxobutyl)phenyl]carbamate
CID 158977134
tert-butyl N-[4-(benzylcarbamoyl)phenyl]carbamate
CID 9041136
benzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
CID 138515500
[2-(4-acetamidophenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520958
tert-butyl N-[3-(methylsulfinylmethyl)phenyl]carbamate
CID 169088988
tert-butyl N-[3-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]acetyl]-5-[[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]carbamoyl]phenyl]carbamate
CID 59572067

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-(3-iodophenyl)acetyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-(3-iodophenyl)acetyl]phenyl]carbamate (CID 58408747) is tert-butyl N-[4-[2-(3-iodophenyl)acetyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-(3-iodophenyl)acetyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-(3-iodophenyl)acetyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(=O)Cc2cccc(I)c2)cc1.
What is the InChIKey of tert-butyl N-[4-[2-(3-iodophenyl)acetyl]phenyl]carbamate?
The InChIKey is SOCNLKYEXPEDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20INO3/c1-19(2,3)24-18(23)21-16-9-7-14(8-10-16)17(22)12-13-5-4-6-15(20)11-13/h4-11H,12H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl N-[4-[2-(3-iodophenyl)acetyl]phenyl]carbamate?
tert-butyl N-[4-[2-(3-iodophenyl)acetyl]phenyl]carbamate has a molecular weight of 437.28 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-(3-iodophenyl)acetyl]phenyl]carbamate is sourced from PubChem (CID 58408747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).