[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-iodobenzoate

C19H18INO4 — CID 46805683

IUPAC[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-iodobenzoate
SMILESCCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(I)cc2)cc1
InChIInChI=1S/C19H18INO4/c1-2-3-18(23)21-16-10-6-13(7-11-16)17(22)12-25-19(24)14-4-8-15(20)9-5-14/h4-11H,2-3,12H2,1H3,(H,21,23)
InChIKeyXKCVNJVNXGIGTR-UHFFFAOYSA-N
MW451.26 g/mol
LogP4.07
Rot. Bonds7

About [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-iodobenzoate

[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-iodobenzoate (PubChem CID 46805683) has the molecular formula C19H18INO4 and a molecular weight of 451.26 g/mol. Its IUPAC name is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-iodobenzoate.

Molecular Properties

Compound Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-iodobenzoate
PubChem CID46805683
Molecular FormulaC19H18INO4
Molecular Weight451.26 g/mol
Exact Mass451.03
IUPAC Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-iodobenzoate
SMILESCCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(I)cc2)cc1
InChIInChI=1S/C19H18INO4/c1-2-3-18(23)21-16-10-6-13(7-11-16)17(22)12-25-19(24)14-4-8-15(20)9-5-14/h4-11H,2-3,12H2,1H3,(H,21,23)
InChIKeyXKCVNJVNXGIGTR-UHFFFAOYSA-N
XLogP4.07
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.26
LogP ≤ 54.07
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-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 7560345
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386942
[2-(4-acetamidoanilino)-2-oxoethyl] 4-iodobenzoate
CID 2505523
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7560559
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-methylbenzoate
CID 7971864
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 7433080
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-methoxybenzoate
CID 7560736
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7560939
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 16556641
N-[4-(2-aminoacetyl)phenyl]butanamide
CID 170860322
N-[4-[2-(3-iodophenoxy)acetyl]phenyl]butanamide
CID 55357186
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8664205

Frequently Asked Questions

What is the IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-iodobenzoate?
The IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-iodobenzoate (CID 46805683) is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-iodobenzoate.
What is the SMILES notation for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-iodobenzoate?
The canonical SMILES for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-iodobenzoate is CCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(I)cc2)cc1.
What is the InChIKey of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-iodobenzoate?
The InChIKey is XKCVNJVNXGIGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18INO4/c1-2-3-18(23)21-16-10-6-13(7-11-16)17(22)12-25-19(24)14-4-8-15(20)9-5-14/h4-11H,2-3,12H2,1H3,(H,21,23).
What are the key properties of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-iodobenzoate?
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-iodobenzoate has a molecular weight of 451.26 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-iodobenzoate is sourced from PubChem (CID 46805683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).