[2-(2-iodoanilino)-2-oxoethyl] 2,6-dimethoxybenzoate

C17H16INO5 — CID 2636059

IUPAC[2-(2-iodoanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OCC(=O)Nc1ccccc1I
InChIInChI=1S/C17H16INO5/c1-22-13-8-5-9-14(23-2)16(13)17(21)24-10-15(20)19-12-7-4-3-6-11(12)18/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyNRDPSWHUDVBXQX-UHFFFAOYSA-N
MW441.22 g/mol
LogP3.10
Rot. Bonds6

About [2-(2-iodoanilino)-2-oxoethyl] 2,6-dimethoxybenzoate

[2-(2-iodoanilino)-2-oxoethyl] 2,6-dimethoxybenzoate (PubChem CID 2636059) has the molecular formula C17H16INO5 and a molecular weight of 441.22 g/mol. Its IUPAC name is [2-(2-iodoanilino)-2-oxoethyl] 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(2-iodoanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
PubChem CID2636059
Molecular FormulaC17H16INO5
Molecular Weight441.22 g/mol
Exact Mass441.01
IUPAC Name[2-(2-iodoanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OCC(=O)Nc1ccccc1I
InChIInChI=1S/C17H16INO5/c1-22-13-8-5-9-14(23-2)16(13)17(21)24-10-15(20)19-12-7-4-3-6-11(12)18/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyNRDPSWHUDVBXQX-UHFFFAOYSA-N
XLogP3.10
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.22
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2-phenylanilino)ethyl] 2,6-dimethoxybenzoate
CID 8002666
[2-(2-iodoanilino)-2-oxoethyl] 2-methoxy-5-methylbenzoate
CID 35222238
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515970
methyl 2-[2-(2-iodoanilino)-2-oxoethoxy]benzoate
CID 7763964
[2-(2-iodoanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 38908484
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 16523535
[2-(2-iodoanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 46639271
[2-[2-[[2-(2,6-dimethoxybenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 24683584
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515914
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515992
[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 2,6-dimethoxybenzoate
CID 42971973
[2-(2-iodoanilino)-2-oxoethyl]-[(1S)-1-(2-methoxyphenyl)ethyl]azanium
CID 2441198

Frequently Asked Questions

What is the IUPAC name of [2-(2-iodoanilino)-2-oxoethyl] 2,6-dimethoxybenzoate?
The IUPAC name of [2-(2-iodoanilino)-2-oxoethyl] 2,6-dimethoxybenzoate (CID 2636059) is [2-(2-iodoanilino)-2-oxoethyl] 2,6-dimethoxybenzoate.
What is the SMILES notation for [2-(2-iodoanilino)-2-oxoethyl] 2,6-dimethoxybenzoate?
The canonical SMILES for [2-(2-iodoanilino)-2-oxoethyl] 2,6-dimethoxybenzoate is COc1cccc(OC)c1C(=O)OCC(=O)Nc1ccccc1I.
What is the InChIKey of [2-(2-iodoanilino)-2-oxoethyl] 2,6-dimethoxybenzoate?
The InChIKey is NRDPSWHUDVBXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16INO5/c1-22-13-8-5-9-14(23-2)16(13)17(21)24-10-15(20)19-12-7-4-3-6-11(12)18/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of [2-(2-iodoanilino)-2-oxoethyl] 2,6-dimethoxybenzoate?
[2-(2-iodoanilino)-2-oxoethyl] 2,6-dimethoxybenzoate has a molecular weight of 441.22 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-iodoanilino)-2-oxoethyl] 2,6-dimethoxybenzoate is sourced from PubChem (CID 2636059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).