4-(4-iodo-2-methoxyphenyl)-4-methyl-2-oxo-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide

C21H20INO5 — CID 18350627

IUPAC4-(4-iodo-2-methoxyphenyl)-4-methyl-2-oxo-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
SMILESCOc1cc(I)ccc1C(C)(C)CC(=O)C(=O)Nc1ccc2c(c1)COC2=O
InChIInChI=1S/C21H20INO5/c1-21(2,16-7-4-13(22)9-18(16)27-3)10-17(24)19(25)23-14-5-6-15-12(8-14)11-28-20(15)26/h4-9H,10-11H2,1-3H3,(H,23,25)
InChIKeyBBHXWQQCLGDRJF-UHFFFAOYSA-N
MW493.30 g/mol
LogP3.85
Rot. Bonds6

About 4-(4-iodo-2-methoxyphenyl)-4-methyl-2-oxo-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide

4-(4-iodo-2-methoxyphenyl)-4-methyl-2-oxo-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide (PubChem CID 18350627) has the molecular formula C21H20INO5 and a molecular weight of 493.30 g/mol. Its IUPAC name is 4-(4-iodo-2-methoxyphenyl)-4-methyl-2-oxo-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide.

Molecular Properties

Compound Name4-(4-iodo-2-methoxyphenyl)-4-methyl-2-oxo-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
PubChem CID18350627
Molecular FormulaC21H20INO5
Molecular Weight493.30 g/mol
Exact Mass493.04
IUPAC Name4-(4-iodo-2-methoxyphenyl)-4-methyl-2-oxo-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
SMILESCOc1cc(I)ccc1C(C)(C)CC(=O)C(=O)Nc1ccc2c(c1)COC2=O
InChIInChI=1S/C21H20INO5/c1-21(2,16-7-4-13(22)9-18(16)27-3)10-17(24)19(25)23-14-5-6-15-12(8-14)11-28-20(15)26/h4-9H,10-11H2,1-3H3,(H,23,25)
InChIKeyBBHXWQQCLGDRJF-UHFFFAOYSA-N
XLogP3.85
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.30
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)butanamide
CID 860482
5-[(2,4-dimethoxyphenyl)methylamino]-3H-2-benzofuran-1-one
CID 22061523
2-cyclopentyl-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide;2-cyclopentyl-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
CID 87275853
2-(1-cyclohexa-1,3-dien-1-ylethyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
CID 142265041
2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide
CID 71826016
2,5-dihydroxy-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pent-3-ynamide
CID 15949547
4-(5-fluoro-2-hydroxyphenyl)-2-[(5-fluoro-2-hydroxyphenyl)methyl]-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
CID 10128241
4-hydroxy-6-methyl-4-[(1-oxo-3H-2-benzofuran-5-yl)carbamoyl]-6-phenylhept-2-ynoic acid
CID 15949908
[4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(1-oxo-3H-2-benzofuran-5-yl)carbamoyl]pentan-2-yl]phenyl] benzoate
CID 174394259
4-(1,3-benzodioxol-4-yl)-2-ethynyl-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
CID 15950239
2,6-dihydroxy-2-(2-methyl-2-phenylpropyl)-N-(1-oxo-3H-2-benzofuran-5-yl)hex-3-ynamide
CID 15949907
(E)-N-(1-oxo-3H-2-benzofuran-5-yl)-3-phenylprop-2-enamide
CID 713159

Frequently Asked Questions

What is the IUPAC name of 4-(4-iodo-2-methoxyphenyl)-4-methyl-2-oxo-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide?
The IUPAC name of 4-(4-iodo-2-methoxyphenyl)-4-methyl-2-oxo-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide (CID 18350627) is 4-(4-iodo-2-methoxyphenyl)-4-methyl-2-oxo-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide.
What is the SMILES notation for 4-(4-iodo-2-methoxyphenyl)-4-methyl-2-oxo-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide?
The canonical SMILES for 4-(4-iodo-2-methoxyphenyl)-4-methyl-2-oxo-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide is COc1cc(I)ccc1C(C)(C)CC(=O)C(=O)Nc1ccc2c(c1)COC2=O.
What is the InChIKey of 4-(4-iodo-2-methoxyphenyl)-4-methyl-2-oxo-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide?
The InChIKey is BBHXWQQCLGDRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20INO5/c1-21(2,16-7-4-13(22)9-18(16)27-3)10-17(24)19(25)23-14-5-6-15-12(8-14)11-28-20(15)26/h4-9H,10-11H2,1-3H3,(H,23,25).
What are the key properties of 4-(4-iodo-2-methoxyphenyl)-4-methyl-2-oxo-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide?
4-(4-iodo-2-methoxyphenyl)-4-methyl-2-oxo-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide has a molecular weight of 493.30 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iodo-2-methoxyphenyl)-4-methyl-2-oxo-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide is sourced from PubChem (CID 18350627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).