[2-(3-methylanilino)-2-oxoethyl] 3-iodobenzoate

C16H14INO3 — CID 2555783

IUPAC[2-(3-methylanilino)-2-oxoethyl] 3-iodobenzoate
SMILESCc1cccc(NC(=O)COC(=O)c2cccc(I)c2)c1
InChIInChI=1S/C16H14INO3/c1-11-4-2-7-14(8-11)18-15(19)10-21-16(20)12-5-3-6-13(17)9-12/h2-9H,10H2,1H3,(H,18,19)
InChIKeyURORUOXFXGOTDJ-UHFFFAOYSA-N
MW395.20 g/mol
LogP3.40
Rot. Bonds4

About [2-(3-methylanilino)-2-oxoethyl] 3-iodobenzoate

[2-(3-methylanilino)-2-oxoethyl] 3-iodobenzoate (PubChem CID 2555783) has the molecular formula C16H14INO3 and a molecular weight of 395.20 g/mol. Its IUPAC name is [2-(3-methylanilino)-2-oxoethyl] 3-iodobenzoate.

Molecular Properties

Compound Name[2-(3-methylanilino)-2-oxoethyl] 3-iodobenzoate
PubChem CID2555783
Molecular FormulaC16H14INO3
Molecular Weight395.20 g/mol
Exact Mass395.00
IUPAC Name[2-(3-methylanilino)-2-oxoethyl] 3-iodobenzoate
SMILESCc1cccc(NC(=O)COC(=O)c2cccc(I)c2)c1
InChIInChI=1S/C16H14INO3/c1-11-4-2-7-14(8-11)18-15(19)10-21-16(20)12-5-3-6-13(17)9-12/h2-9H,10H2,1H3,(H,18,19)
InChIKeyURORUOXFXGOTDJ-UHFFFAOYSA-N
XLogP3.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.20
LogP ≤ 53.40
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-(3-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628228
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-iodobenzoate
CID 2684929
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-iodobenzoate
CID 2555986
[2-(3-methylanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2512864
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-iodobenzoate
CID 27877619
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-methylbenzoate
CID 27893664
[2-(3-methylanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 53269959
[2-(3-methylanilino)-2-oxoethyl] acetate
CID 531943
[2-(3-methylanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2621778
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-methylbenzoate
CID 2562809
[2-(3-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7588243
[2-(3-methylanilino)-2-oxoethyl] 2-benzamidobenzoate
CID 3493766

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 3-iodobenzoate?
The IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 3-iodobenzoate (CID 2555783) is [2-(3-methylanilino)-2-oxoethyl] 3-iodobenzoate.
What is the SMILES notation for [2-(3-methylanilino)-2-oxoethyl] 3-iodobenzoate?
The canonical SMILES for [2-(3-methylanilino)-2-oxoethyl] 3-iodobenzoate is Cc1cccc(NC(=O)COC(=O)c2cccc(I)c2)c1.
What is the InChIKey of [2-(3-methylanilino)-2-oxoethyl] 3-iodobenzoate?
The InChIKey is URORUOXFXGOTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14INO3/c1-11-4-2-7-14(8-11)18-15(19)10-21-16(20)12-5-3-6-13(17)9-12/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of [2-(3-methylanilino)-2-oxoethyl] 3-iodobenzoate?
[2-(3-methylanilino)-2-oxoethyl] 3-iodobenzoate has a molecular weight of 395.20 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylanilino)-2-oxoethyl] 3-iodobenzoate is sourced from PubChem (CID 2555783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).