[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(2-iodobenzoyl)amino]acetate

C19H18INO4 — CID 29179948

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(2-iodobenzoyl)amino]acetate
SMILESCc1ccc(C)c(C(=O)COC(=O)CNC(=O)c2ccccc2I)c1
InChIInChI=1S/C19H18INO4/c1-12-7-8-13(2)15(9-12)17(22)11-25-18(23)10-21-19(24)14-5-3-4-6-16(14)20/h3-9H,10-11H2,1-2H3,(H,21,24)
InChIKeyLRUCBIPIEJBXKU-UHFFFAOYSA-N
MW451.26 g/mol
LogP3.06
Rot. Bonds6

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(2-iodobenzoyl)amino]acetate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(2-iodobenzoyl)amino]acetate (PubChem CID 29179948) has the molecular formula C19H18INO4 and a molecular weight of 451.26 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(2-iodobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(2-iodobenzoyl)amino]acetate
PubChem CID29179948
Molecular FormulaC19H18INO4
Molecular Weight451.26 g/mol
Exact Mass451.03
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(2-iodobenzoyl)amino]acetate
SMILESCc1ccc(C)c(C(=O)COC(=O)CNC(=O)c2ccccc2I)c1
InChIInChI=1S/C19H18INO4/c1-12-7-8-13(2)15(9-12)17(22)11-25-18(23)10-21-19(24)14-5-3-4-6-16(14)20/h3-9H,10-11H2,1-2H3,(H,21,24)
InChIKeyLRUCBIPIEJBXKU-UHFFFAOYSA-N
XLogP3.06
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.26
LogP ≤ 53.06
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-(2,5-dimethylphenyl)-2-oxoethyl] 2-benzamidoacetate
CID 2625404
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
CID 42007014
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(2-benzamidoacetyl)amino]acetate
CID 3829044
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 9270254
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734573
(2-benzamido-2-oxoethyl) 2-[(2-iodobenzoyl)amino]acetate
CID 55307473
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-[(2-methylbenzoyl)amino]acetate
CID 18289243
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-acetamido-3-phenylpropanoate
CID 5039727
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-[(2-iodobenzoyl)amino]acetate
CID 55307446
(2-naphthalen-1-yl-2-oxoethyl) 2-[(4-methylbenzoyl)amino]acetate
CID 40618352
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947660
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 7629034

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(2-iodobenzoyl)amino]acetate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(2-iodobenzoyl)amino]acetate (CID 29179948) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(2-iodobenzoyl)amino]acetate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(2-iodobenzoyl)amino]acetate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(2-iodobenzoyl)amino]acetate is Cc1ccc(C)c(C(=O)COC(=O)CNC(=O)c2ccccc2I)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(2-iodobenzoyl)amino]acetate?
The InChIKey is LRUCBIPIEJBXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18INO4/c1-12-7-8-13(2)15(9-12)17(22)11-25-18(23)10-21-19(24)14-5-3-4-6-16(14)20/h3-9H,10-11H2,1-2H3,(H,21,24).
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(2-iodobenzoyl)amino]acetate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(2-iodobenzoyl)amino]acetate has a molecular weight of 451.26 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(2-iodobenzoyl)amino]acetate is sourced from PubChem (CID 29179948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).