[2-[(4-tert-butylphenyl)carbamoyl]-4,6-diiodophenyl] acetate

C19H19I2NO3 — CID 23729911

IUPAC[2-[(4-tert-butylphenyl)carbamoyl]-4,6-diiodophenyl] acetate
SMILESCC(=O)Oc1c(I)cc(I)cc1C(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H19I2NO3/c1-11(23)25-17-15(9-13(20)10-16(17)21)18(24)22-14-7-5-12(6-8-14)19(2,3)4/h5-10H,1-4H3,(H,22,24)
InChIKeyVXTQHWHTNFYQSW-UHFFFAOYSA-N
MW563.17 g/mol
LogP5.37
Rot. Bonds3

About [2-[(4-tert-butylphenyl)carbamoyl]-4,6-diiodophenyl] acetate

[2-[(4-tert-butylphenyl)carbamoyl]-4,6-diiodophenyl] acetate (PubChem CID 23729911) has the molecular formula C19H19I2NO3 and a molecular weight of 563.17 g/mol. Its IUPAC name is [2-[(4-tert-butylphenyl)carbamoyl]-4,6-diiodophenyl] acetate.

Molecular Properties

Compound Name[2-[(4-tert-butylphenyl)carbamoyl]-4,6-diiodophenyl] acetate
PubChem CID23729911
Molecular FormulaC19H19I2NO3
Molecular Weight563.17 g/mol
Exact Mass562.95
IUPAC Name[2-[(4-tert-butylphenyl)carbamoyl]-4,6-diiodophenyl] acetate
SMILESCC(=O)Oc1c(I)cc(I)cc1C(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H19I2NO3/c1-11(23)25-17-15(9-13(20)10-16(17)21)18(24)22-14-7-5-12(6-8-14)19(2,3)4/h5-10H,1-4H3,(H,22,24)
InChIKeyVXTQHWHTNFYQSW-UHFFFAOYSA-N
XLogP5.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.17
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N,4-N-bis(4-tert-butylphenyl)naphthalene-1,4-dicarboxamide
CID 67816317
4-[(2,3,5-triiodobenzoyl)amino]benzoic acid
CID 63405162
N-(4-tert-butylphenyl)-N'-(4-iodophenyl)oxamide
CID 108529818
[2-[(4-iodophenyl)carbamoyl]phenyl] acetate
CID 3361929
[2-[(4-iodophenyl)carbamoyl]-4-methylphenyl] acetate
CID 129292859
1-N,2-N,3-N-tris(4-tert-butylphenyl)benzene-1,2,3-tricarboxamide
CID 70017205
N-(4-tert-butylphenyl)-2,4-dimethylbenzamide
CID 953234
1-N,3-N-bis(4-tert-butylphenyl)-4-methoxybenzene-1,3-dicarboxamide
CID 71761515
1-hydroxy-4-iodo-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]naphthalene-2-carboxamide
CID 3949960
4-acetamido-2-[(4-tert-butylbenzoyl)amino]-N-(4-methoxyphenyl)benzamide
CID 11798169
2-amino-N-(4-tert-butylphenyl)-5-methylbenzamide
CID 62059196
5-bromo-N-(4-tert-butylphenyl)-2-methylbenzamide
CID 65307677

Frequently Asked Questions

What is the IUPAC name of [2-[(4-tert-butylphenyl)carbamoyl]-4,6-diiodophenyl] acetate?
The IUPAC name of [2-[(4-tert-butylphenyl)carbamoyl]-4,6-diiodophenyl] acetate (CID 23729911) is [2-[(4-tert-butylphenyl)carbamoyl]-4,6-diiodophenyl] acetate.
What is the SMILES notation for [2-[(4-tert-butylphenyl)carbamoyl]-4,6-diiodophenyl] acetate?
The canonical SMILES for [2-[(4-tert-butylphenyl)carbamoyl]-4,6-diiodophenyl] acetate is CC(=O)Oc1c(I)cc(I)cc1C(=O)Nc1ccc(C(C)(C)C)cc1.
What is the InChIKey of [2-[(4-tert-butylphenyl)carbamoyl]-4,6-diiodophenyl] acetate?
The InChIKey is VXTQHWHTNFYQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19I2NO3/c1-11(23)25-17-15(9-13(20)10-16(17)21)18(24)22-14-7-5-12(6-8-14)19(2,3)4/h5-10H,1-4H3,(H,22,24).
What are the key properties of [2-[(4-tert-butylphenyl)carbamoyl]-4,6-diiodophenyl] acetate?
[2-[(4-tert-butylphenyl)carbamoyl]-4,6-diiodophenyl] acetate has a molecular weight of 563.17 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-tert-butylphenyl)carbamoyl]-4,6-diiodophenyl] acetate is sourced from PubChem (CID 23729911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).