(2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoate

C18H17INO4- — CID 6963436

IUPAC(2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoate
SMILESCOc1ccc(C[C@H](CC(=O)Nc2ccc(I)cc2)C(=O)[O-])cc1
InChIInChI=1S/C18H18INO4/c1-24-16-8-2-12(3-9-16)10-13(18(22)23)11-17(21)20-15-6-4-14(19)5-7-15/h2-9,13H,10-11H2,1H3,(H,20,21)(H,22,23)/p-1/t13-/m1/s1
InChIKeyLTYMYLLTRHNYDT-CYBMUJFWSA-M
MW438.24 g/mol
LogP2.24
Rot. Bonds7

About (2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoate

(2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoate (PubChem CID 6963436) has the molecular formula C18H17INO4- and a molecular weight of 438.24 g/mol. Its IUPAC name is (2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoate.

Molecular Properties

Compound Name(2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoate
PubChem CID6963436
Molecular FormulaC18H17INO4-
Molecular Weight438.24 g/mol
Exact Mass438.02
IUPAC Name(2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoate
SMILESCOc1ccc(C[C@H](CC(=O)Nc2ccc(I)cc2)C(=O)[O-])cc1
InChIInChI=1S/C18H18INO4/c1-24-16-8-2-12(3-9-16)10-13(18(22)23)11-17(21)20-15-6-4-14(19)5-7-15/h2-9,13H,10-11H2,1H3,(H,20,21)(H,22,23)/p-1/t13-/m1/s1
InChIKeyLTYMYLLTRHNYDT-CYBMUJFWSA-M
XLogP2.24
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.24
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid
CID 1075184
(2R,3S)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-3-methyl-4-oxobutanoate
CID 6991094
2-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid
CID 3133546
4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate
CID 4248992
2-(dimethylazaniumyl)-4-(4-methoxyanilino)-4-oxobutanoate
CID 4747247
(3R)-3-benzyl-4-(4-methoxyanilino)-4-oxobutanoate
CID 6936206
sodium 4-[4-(acetamidomethyl)anilino]-2-benzyl-4-oxobutanoate
CID 166273938
N-(4-iodophenyl)-4-(4-methoxyphenyl)-4-oxobutanamide
CID 84569328
methyl 2-[(4-iodophenyl)methyl]-4-oxopentanoate
CID 58560555
4-(4-methoxyanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate
CID 5143003
2-[[amino-(4-methoxyphenyl)methylidene]amino]oxy-N-(4-iodophenyl)acetamide
CID 76889487
(3S)-4-(2-iodoanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate
CID 6967218

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoate?
The IUPAC name of (2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoate (CID 6963436) is (2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoate.
What is the SMILES notation for (2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoate?
The canonical SMILES for (2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoate is COc1ccc(C[C@H](CC(=O)Nc2ccc(I)cc2)C(=O)[O-])cc1.
What is the InChIKey of (2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoate?
The InChIKey is LTYMYLLTRHNYDT-CYBMUJFWSA-M. The full InChI is InChI=1S/C18H18INO4/c1-24-16-8-2-12(3-9-16)10-13(18(22)23)11-17(21)20-15-6-4-14(19)5-7-15/h2-9,13H,10-11H2,1H3,(H,20,21)(H,22,23)/p-1/t13-/m1/s1.
What are the key properties of (2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoate?
(2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoate has a molecular weight of 438.24 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoate is sourced from PubChem (CID 6963436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).