[2-(4-iodoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate

C20H16INO4 — CID 2353398

IUPAC[2-(4-iodoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
SMILESCOc1cc2ccccc2cc1C(=O)OCC(=O)Nc1ccc(I)cc1
InChIInChI=1S/C20H16INO4/c1-25-18-11-14-5-3-2-4-13(14)10-17(18)20(24)26-12-19(23)22-16-8-6-15(21)7-9-16/h2-11H,12H2,1H3,(H,22,23)
InChIKeyVENDMVZZNWWAQO-UHFFFAOYSA-N
MW461.26 g/mol
LogP4.25
Rot. Bonds5

About [2-(4-iodoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate

[2-(4-iodoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate (PubChem CID 2353398) has the molecular formula C20H16INO4 and a molecular weight of 461.26 g/mol. Its IUPAC name is [2-(4-iodoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-iodoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
PubChem CID2353398
Molecular FormulaC20H16INO4
Molecular Weight461.26 g/mol
Exact Mass461.01
IUPAC Name[2-(4-iodoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
SMILESCOc1cc2ccccc2cc1C(=O)OCC(=O)Nc1ccc(I)cc1
InChIInChI=1S/C20H16INO4/c1-25-18-11-14-5-3-2-4-13(14)10-17(18)20(24)26-12-19(23)22-16-8-6-15(21)7-9-16/h2-11H,12H2,1H3,(H,22,23)
InChIKeyVENDMVZZNWWAQO-UHFFFAOYSA-N
XLogP4.25
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.26
LogP ≤ 54.25
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-oxo-2-(4-propan-2-ylanilino)ethyl] 3-methoxynaphthalene-2-carboxylate
CID 7766908
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3-methoxynaphthalene-2-carboxylate
CID 4171404
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 8020366
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 2715742
[2-(4-acetamidoanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2566522
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-methoxynaphthalene-2-carboxylate
CID 7376958
(2-anilino-2-oxoethyl) 2,4-dimethoxybenzoate
CID 2409406
[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2570723
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 7766550
2-O-[2-(4-methoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505239
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 2587537
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 2689451

Frequently Asked Questions

What is the IUPAC name of [2-(4-iodoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate?
The IUPAC name of [2-(4-iodoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate (CID 2353398) is [2-(4-iodoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-(4-iodoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate?
The canonical SMILES for [2-(4-iodoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate is COc1cc2ccccc2cc1C(=O)OCC(=O)Nc1ccc(I)cc1.
What is the InChIKey of [2-(4-iodoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate?
The InChIKey is VENDMVZZNWWAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16INO4/c1-25-18-11-14-5-3-2-4-13(14)10-17(18)20(24)26-12-19(23)22-16-8-6-15(21)7-9-16/h2-11H,12H2,1H3,(H,22,23).
What are the key properties of [2-(4-iodoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate?
[2-(4-iodoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate has a molecular weight of 461.26 g/mol, XLogP of 4.25, 5 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] 3-methoxynaphthalene-2-carboxylate is sourced from PubChem (CID 2353398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).