[2-(propanoylamino)phenyl] 3-iodo-4-methylbenzoate

C17H16INO3 — CID 4954849

IUPAC[2-(propanoylamino)phenyl] 3-iodo-4-methylbenzoate
SMILESCCC(=O)Nc1ccccc1OC(=O)c1ccc(C)c(I)c1
InChIInChI=1S/C17H16INO3/c1-3-16(20)19-14-6-4-5-7-15(14)22-17(21)12-9-8-11(2)13(18)10-12/h4-10H,3H2,1-2H3,(H,19,20)
InChIKeyXROICDCZOLNLLC-UHFFFAOYSA-N
MW409.22 g/mol
LogP4.17
Rot. Bonds4

About [2-(propanoylamino)phenyl] 3-iodo-4-methylbenzoate

[2-(propanoylamino)phenyl] 3-iodo-4-methylbenzoate (PubChem CID 4954849) has the molecular formula C17H16INO3 and a molecular weight of 409.22 g/mol. Its IUPAC name is [2-(propanoylamino)phenyl] 3-iodo-4-methylbenzoate.

Molecular Properties

Compound Name[2-(propanoylamino)phenyl] 3-iodo-4-methylbenzoate
PubChem CID4954849
Molecular FormulaC17H16INO3
Molecular Weight409.22 g/mol
Exact Mass409.02
IUPAC Name[2-(propanoylamino)phenyl] 3-iodo-4-methylbenzoate
SMILESCCC(=O)Nc1ccccc1OC(=O)c1ccc(C)c(I)c1
InChIInChI=1S/C17H16INO3/c1-3-16(20)19-14-6-4-5-7-15(14)22-17(21)12-9-8-11(2)13(18)10-12/h4-10H,3H2,1-2H3,(H,19,20)
InChIKeyXROICDCZOLNLLC-UHFFFAOYSA-N
XLogP4.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.22
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(propanoylamino)phenyl] 4-phenylbenzoate
CID 4954825
[2-(propanoylamino)phenyl] 4-tert-butylbenzoate
CID 4954848
3-iodo-4-methyl-N-(2-prop-2-enoxyphenyl)benzamide
CID 17097969
[2-(propanoylamino)phenyl] furan-2-carboxylate
CID 23010896
(1-bromonaphthalen-2-yl) 3-iodo-4-methylbenzoate
CID 23011125
methyl 3-[[2-(2-methoxyanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 17425229
N-(4-iodo-2,5-dimethylphenyl)propanamide
CID 839810
(2-acetamidophenyl) 3-bromo-4-ethoxybenzoate
CID 23013408
3-iodo-4-methyl-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17098260
N-[3-[[2-(2-methoxyanilino)-2-oxoethyl]amino]-4-methylphenyl]propanamide
CID 87029088
3-iodo-4-methyl-N-[2-(propylcarbamoyl)phenyl]benzamide
CID 4945980
[2-(propanoylamino)phenyl] methanesulfonate
CID 117063581

Frequently Asked Questions

What is the IUPAC name of [2-(propanoylamino)phenyl] 3-iodo-4-methylbenzoate?
The IUPAC name of [2-(propanoylamino)phenyl] 3-iodo-4-methylbenzoate (CID 4954849) is [2-(propanoylamino)phenyl] 3-iodo-4-methylbenzoate.
What is the SMILES notation for [2-(propanoylamino)phenyl] 3-iodo-4-methylbenzoate?
The canonical SMILES for [2-(propanoylamino)phenyl] 3-iodo-4-methylbenzoate is CCC(=O)Nc1ccccc1OC(=O)c1ccc(C)c(I)c1.
What is the InChIKey of [2-(propanoylamino)phenyl] 3-iodo-4-methylbenzoate?
The InChIKey is XROICDCZOLNLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16INO3/c1-3-16(20)19-14-6-4-5-7-15(14)22-17(21)12-9-8-11(2)13(18)10-12/h4-10H,3H2,1-2H3,(H,19,20).
What are the key properties of [2-(propanoylamino)phenyl] 3-iodo-4-methylbenzoate?
[2-(propanoylamino)phenyl] 3-iodo-4-methylbenzoate has a molecular weight of 409.22 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(propanoylamino)phenyl] 3-iodo-4-methylbenzoate is sourced from PubChem (CID 4954849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).