[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-iodobenzoate

C16H13ClINO3 — CID 71823697

IUPAC[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-iodobenzoate
SMILESCc1ccc(Cl)cc1NC(=O)COC(=O)c1ccccc1I
InChIInChI=1S/C16H13ClINO3/c1-10-6-7-11(17)8-14(10)19-15(20)9-22-16(21)12-4-2-3-5-13(12)18/h2-8H,9H2,1H3,(H,19,20)
InChIKeyUSSAXHJFIGZFSY-UHFFFAOYSA-N
MW429.64 g/mol
LogP4.05
Rot. Bonds4

About [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-iodobenzoate

[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-iodobenzoate (PubChem CID 71823697) has the molecular formula C16H13ClINO3 and a molecular weight of 429.64 g/mol. Its IUPAC name is [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-iodobenzoate.

Molecular Properties

Compound Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-iodobenzoate
PubChem CID71823697
Molecular FormulaC16H13ClINO3
Molecular Weight429.64 g/mol
Exact Mass428.96
IUPAC Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-iodobenzoate
SMILESCc1ccc(Cl)cc1NC(=O)COC(=O)c1ccccc1I
InChIInChI=1S/C16H13ClINO3/c1-10-6-7-11(17)8-14(10)19-15(20)9-22-16(21)12-4-2-3-5-13(12)18/h2-8H,9H2,1H3,(H,19,20)
InChIKeyUSSAXHJFIGZFSY-UHFFFAOYSA-N
XLogP4.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.64
LogP ≤ 54.05
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

[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-bromobenzoate
CID 2624004
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658226
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 2364961
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509015
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 7864829
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228662
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylbenzoate
CID 956324
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-iodobenzoate
CID 2509700
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2356570
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-acetylthiophene-2-carboxylate
CID 18123082
[2-(2,5-dimethylanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 7366056
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-iodobenzoate
CID 2662027

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-iodobenzoate?
The IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-iodobenzoate (CID 71823697) is [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-iodobenzoate.
What is the SMILES notation for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-iodobenzoate?
The canonical SMILES for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-iodobenzoate is Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccccc1I.
What is the InChIKey of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-iodobenzoate?
The InChIKey is USSAXHJFIGZFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClINO3/c1-10-6-7-11(17)8-14(10)19-15(20)9-22-16(21)12-4-2-3-5-13(12)18/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-iodobenzoate?
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-iodobenzoate has a molecular weight of 429.64 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-iodobenzoate is sourced from PubChem (CID 71823697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).