[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-iodobenzoate

C17H16INO5 — CID 2555986

IUPAC[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-iodobenzoate
SMILESCOc1cc(NC(=O)COC(=O)c2cccc(I)c2)cc(OC)c1
InChIInChI=1S/C17H16INO5/c1-22-14-7-13(8-15(9-14)23-2)19-16(20)10-24-17(21)11-4-3-5-12(18)6-11/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyZIRNFMCAYZMXOT-UHFFFAOYSA-N
MW441.22 g/mol
LogP3.10
Rot. Bonds6

About [2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-iodobenzoate

[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-iodobenzoate (PubChem CID 2555986) has the molecular formula C17H16INO5 and a molecular weight of 441.22 g/mol. Its IUPAC name is [2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-iodobenzoate.

Molecular Properties

Compound Name[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-iodobenzoate
PubChem CID2555986
Molecular FormulaC17H16INO5
Molecular Weight441.22 g/mol
Exact Mass441.01
IUPAC Name[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-iodobenzoate
SMILESCOc1cc(NC(=O)COC(=O)c2cccc(I)c2)cc(OC)c1
InChIInChI=1S/C17H16INO5/c1-22-14-7-13(8-15(9-14)23-2)19-16(20)10-24-17(21)11-4-3-5-12(18)6-11/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyZIRNFMCAYZMXOT-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-(3,5-dimethoxyanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628902
[2-(3-methylanilino)-2-oxoethyl] 3-iodobenzoate
CID 2555783
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-aminobenzoate
CID 23859785
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-iodobenzoate
CID 27877619
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-iodobenzoate
CID 2684929
4-O-[2-(3-methoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296644
[2-(4-methoxyanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582238
[2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2516602
[2-(4-bromoanilino)-2-oxoethyl] 3-methoxybenzoate
CID 7824538
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(diethylamino)benzoate
CID 2515065
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2613656
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-methoxybenzoate
CID 17396359

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-iodobenzoate?
The IUPAC name of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-iodobenzoate (CID 2555986) is [2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-iodobenzoate.
What is the SMILES notation for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-iodobenzoate?
The canonical SMILES for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-iodobenzoate is COc1cc(NC(=O)COC(=O)c2cccc(I)c2)cc(OC)c1.
What is the InChIKey of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-iodobenzoate?
The InChIKey is ZIRNFMCAYZMXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16INO5/c1-22-14-7-13(8-15(9-14)23-2)19-16(20)10-24-17(21)11-4-3-5-12(18)6-11/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-iodobenzoate?
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-iodobenzoate 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-(3,5-dimethoxyanilino)-2-oxoethyl] 3-iodobenzoate is sourced from PubChem (CID 2555986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).