[2-(4-iodoanilino)-2-oxoethyl] 2-benzoylbenzoate

C22H16INO4 — CID 2335613

IUPAC[2-(4-iodoanilino)-2-oxoethyl] 2-benzoylbenzoate
SMILESO=C(COC(=O)c1ccccc1C(=O)c1ccccc1)Nc1ccc(I)cc1
InChIInChI=1S/C22H16INO4/c23-16-10-12-17(13-11-16)24-20(25)14-28-22(27)19-9-5-4-8-18(19)21(26)15-6-2-1-3-7-15/h1-13H,14H2,(H,24,25)
InChIKeyBIFFPCAHRCUYME-UHFFFAOYSA-N
MW485.28 g/mol
LogP4.32
Rot. Bonds6

About [2-(4-iodoanilino)-2-oxoethyl] 2-benzoylbenzoate

[2-(4-iodoanilino)-2-oxoethyl] 2-benzoylbenzoate (PubChem CID 2335613) has the molecular formula C22H16INO4 and a molecular weight of 485.28 g/mol. Its IUPAC name is [2-(4-iodoanilino)-2-oxoethyl] 2-benzoylbenzoate.

Molecular Properties

Compound Name[2-(4-iodoanilino)-2-oxoethyl] 2-benzoylbenzoate
PubChem CID2335613
Molecular FormulaC22H16INO4
Molecular Weight485.28 g/mol
Exact Mass485.01
IUPAC Name[2-(4-iodoanilino)-2-oxoethyl] 2-benzoylbenzoate
SMILESO=C(COC(=O)c1ccccc1C(=O)c1ccccc1)Nc1ccc(I)cc1
InChIInChI=1S/C22H16INO4/c23-16-10-12-17(13-11-16)24-20(25)14-28-22(27)19-9-5-4-8-18(19)21(26)15-6-2-1-3-7-15/h1-13H,14H2,(H,24,25)
InChIKeyBIFFPCAHRCUYME-UHFFFAOYSA-N
XLogP4.32
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.28
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2621873
(2-anilino-2-oxoethyl) 4-iodobenzoate
CID 2505448
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2371288
[2-(3-methylanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2621778
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2605601
[2-(3-ethylanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7764296
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 71905011
[2-(4-methoxyanilino)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 2335269
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7865594
[2-(4-iodoanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2379470
[2-(ethylamino)-2-oxoethyl] 2-benzoylbenzoate
CID 2621635
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2621905

Frequently Asked Questions

What is the IUPAC name of [2-(4-iodoanilino)-2-oxoethyl] 2-benzoylbenzoate?
The IUPAC name of [2-(4-iodoanilino)-2-oxoethyl] 2-benzoylbenzoate (CID 2335613) is [2-(4-iodoanilino)-2-oxoethyl] 2-benzoylbenzoate.
What is the SMILES notation for [2-(4-iodoanilino)-2-oxoethyl] 2-benzoylbenzoate?
The canonical SMILES for [2-(4-iodoanilino)-2-oxoethyl] 2-benzoylbenzoate is O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)Nc1ccc(I)cc1.
What is the InChIKey of [2-(4-iodoanilino)-2-oxoethyl] 2-benzoylbenzoate?
The InChIKey is BIFFPCAHRCUYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16INO4/c23-16-10-12-17(13-11-16)24-20(25)14-28-22(27)19-9-5-4-8-18(19)21(26)15-6-2-1-3-7-15/h1-13H,14H2,(H,24,25).
What are the key properties of [2-(4-iodoanilino)-2-oxoethyl] 2-benzoylbenzoate?
[2-(4-iodoanilino)-2-oxoethyl] 2-benzoylbenzoate has a molecular weight of 485.28 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-iodoanilino)-2-oxoethyl] 2-benzoylbenzoate is sourced from PubChem (CID 2335613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).