[2-oxo-2-(3-phenoxyanilino)ethyl] 4-iodobenzoate

C21H16INO4 — CID 2388758

IUPAC[2-oxo-2-(3-phenoxyanilino)ethyl] 4-iodobenzoate
SMILESO=C(COC(=O)c1ccc(I)cc1)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H16INO4/c22-16-11-9-15(10-12-16)21(25)26-14-20(24)23-17-5-4-8-19(13-17)27-18-6-2-1-3-7-18/h1-13H,14H2,(H,23,24)
InChIKeyNWBPFICSZUMTMZ-UHFFFAOYSA-N
MW473.27 g/mol
LogP4.88
Rot. Bonds6

About [2-oxo-2-(3-phenoxyanilino)ethyl] 4-iodobenzoate

[2-oxo-2-(3-phenoxyanilino)ethyl] 4-iodobenzoate (PubChem CID 2388758) has the molecular formula C21H16INO4 and a molecular weight of 473.27 g/mol. Its IUPAC name is [2-oxo-2-(3-phenoxyanilino)ethyl] 4-iodobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenoxyanilino)ethyl] 4-iodobenzoate
PubChem CID2388758
Molecular FormulaC21H16INO4
Molecular Weight473.27 g/mol
Exact Mass473.01
IUPAC Name[2-oxo-2-(3-phenoxyanilino)ethyl] 4-iodobenzoate
SMILESO=C(COC(=O)c1ccc(I)cc1)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H16INO4/c22-16-11-9-15(10-12-16)21(25)26-14-20(24)23-17-5-4-8-19(13-17)27-18-6-2-1-3-7-18/h1-13H,14H2,(H,23,24)
InChIKeyNWBPFICSZUMTMZ-UHFFFAOYSA-N
XLogP4.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.27
LogP ≤ 54.88
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-anilino-2-oxoethyl) 4-iodobenzoate
CID 2505448
[2-oxo-2-(3-phenoxyanilino)ethyl] 4-(trifluoromethyl)benzoate
CID 2427103
(2-anilino-2-oxoethyl) 3-phenoxybenzoate
CID 2511602
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-phenoxybenzoate
CID 17259515
[2-oxo-2-(3-phenoxyanilino)ethyl] 5-bromopyridine-3-carboxylate
CID 16523043
[2-oxo-2-(3-phenoxyanilino)ethyl] furan-2-carboxylate
CID 2361312
4-O-[2-(3-methoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296644
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-(carbamoylamino)benzoate
CID 2527993
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-hydroxybenzoate
CID 2387838
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-phenoxybenzoate
CID 16521998
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-phenoxybenzoate
CID 2503162
[2-(4-acetamidoanilino)-2-oxoethyl] 4-iodobenzoate
CID 2505523

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenoxyanilino)ethyl] 4-iodobenzoate?
The IUPAC name of [2-oxo-2-(3-phenoxyanilino)ethyl] 4-iodobenzoate (CID 2388758) is [2-oxo-2-(3-phenoxyanilino)ethyl] 4-iodobenzoate.
What is the SMILES notation for [2-oxo-2-(3-phenoxyanilino)ethyl] 4-iodobenzoate?
The canonical SMILES for [2-oxo-2-(3-phenoxyanilino)ethyl] 4-iodobenzoate is O=C(COC(=O)c1ccc(I)cc1)Nc1cccc(Oc2ccccc2)c1.
What is the InChIKey of [2-oxo-2-(3-phenoxyanilino)ethyl] 4-iodobenzoate?
The InChIKey is NWBPFICSZUMTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16INO4/c22-16-11-9-15(10-12-16)21(25)26-14-20(24)23-17-5-4-8-19(13-17)27-18-6-2-1-3-7-18/h1-13H,14H2,(H,23,24).
What are the key properties of [2-oxo-2-(3-phenoxyanilino)ethyl] 4-iodobenzoate?
[2-oxo-2-(3-phenoxyanilino)ethyl] 4-iodobenzoate has a molecular weight of 473.27 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenoxyanilino)ethyl] 4-iodobenzoate is sourced from PubChem (CID 2388758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).