ethyl 4-(2-amino-5-iodophenyl)-4-oxobutanoate;ethyl 2-(6-iodo-2,4-dioxo-1H-quinazolin-3-yl)acetate

C24H25I2N3O7 — CID 159802891

IUPACethyl 4-(2-amino-5-iodophenyl)-4-oxobutanoate;ethyl 2-(6-iodo-2,4-dioxo-1H-quinazolin-3-yl)acetate
SMILESCCOC(=O)CCC(=O)c1cc(I)ccc1N.CCOC(=O)Cn1c(=O)[nH]c2ccc(I)cc2c1=O
InChIInChI=1S/C12H11IN2O4.C12H14INO3/c1-2-19-10(16)6-15-11(17)8-5-7(13)3-4-9(8)14-12(15)18;1-2-17-12(16)6-5-11(15)9-7-8(13)3-4-10(9)14/h3-5H,2,6H2,1H3,(H,14,18);3-4,7H,2,5-6,14H2,1H3
InChIKeyNKAFWKQZTQDQCH-UHFFFAOYSA-N
MW721.29 g/mol
LogP3.26
Rot. Bonds8

About ethyl 4-(2-amino-5-iodophenyl)-4-oxobutanoate;ethyl 2-(6-iodo-2,4-dioxo-1H-quinazolin-3-yl)acetate

ethyl 4-(2-amino-5-iodophenyl)-4-oxobutanoate;ethyl 2-(6-iodo-2,4-dioxo-1H-quinazolin-3-yl)acetate (PubChem CID 159802891) has the molecular formula C24H25I2N3O7 and a molecular weight of 721.29 g/mol. Its IUPAC name is ethyl 4-(2-amino-5-iodophenyl)-4-oxobutanoate;ethyl 2-(6-iodo-2,4-dioxo-1H-quinazolin-3-yl)acetate.

Molecular Properties

Compound Nameethyl 4-(2-amino-5-iodophenyl)-4-oxobutanoate;ethyl 2-(6-iodo-2,4-dioxo-1H-quinazolin-3-yl)acetate
PubChem CID159802891
Molecular FormulaC24H25I2N3O7
Molecular Weight721.29 g/mol
Exact Mass720.98
IUPAC Nameethyl 4-(2-amino-5-iodophenyl)-4-oxobutanoate;ethyl 2-(6-iodo-2,4-dioxo-1H-quinazolin-3-yl)acetate
SMILESCCOC(=O)CCC(=O)c1cc(I)ccc1N.CCOC(=O)Cn1c(=O)[nH]c2ccc(I)cc2c1=O
InChIInChI=1S/C12H11IN2O4.C12H14INO3/c1-2-19-10(16)6-15-11(17)8-5-7(13)3-4-9(8)14-12(15)18;1-2-17-12(16)6-5-11(15)9-7-8(13)3-4-10(9)14/h3-5H,2,6H2,1H3,(H,14,18);3-4,7H,2,5-6,14H2,1H3
InChIKeyNKAFWKQZTQDQCH-UHFFFAOYSA-N
XLogP3.26
TPSA150.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500721.29
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 4-(2-amino-5-iodophenyl)-4-oxobutanoate;ethyl 2-(6-iodo-2,4-dioxo-1H-quinazolin-3-yl)acetate with MolForge

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Related Compounds

ethyl 2-(2,4-dioxo-1H-pyrido[3,2-d]pyrimidin-3-yl)acetate
CID 139690765
ethyl 2-[6-fluoro-7-(1H-imidazol-2-yl)-2,4-dioxo-1H-quinazolin-3-yl]acetate
CID 19744055
2-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]oxyethyl-diethyl-methylazanium iodide
CID 18527687
ethyl 3-hydroxy-6-iodo-2-oxo-1H-quinoline-4-carboxylate
CID 86731085
ethyl 4-(2-bromo-4-methoxyphenyl)-4-oxobutanoate
CID 57424263
(2-methoxyphenyl) 2-(2,4-dioxo-1H-quinazolin-3-yl)acetate
CID 51114624
ethyl 2-(5-amino-3-methyl-2,6-dioxopyrimidin-1-yl)acetate
CID 63799209
ethyl 4-(1H-indol-3-yl)-4-oxobutanoate
CID 22400544
ethyl 4-[3-bromo-2-hydroxy-5-(2-phenylethyl)phenyl]-4-oxobutanoate
CID 162742853
methyl 2-(2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-3-yl)acetate
CID 176610283
ethyl 2-[3-[(3-cyano-4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-quinazolin-6-yl]acetate
CID 167779110
ethyl 2-(2-bromo-4-iodophenyl)acetate
CID 131871493

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-amino-5-iodophenyl)-4-oxobutanoate;ethyl 2-(6-iodo-2,4-dioxo-1H-quinazolin-3-yl)acetate?
The IUPAC name of ethyl 4-(2-amino-5-iodophenyl)-4-oxobutanoate;ethyl 2-(6-iodo-2,4-dioxo-1H-quinazolin-3-yl)acetate (CID 159802891) is ethyl 4-(2-amino-5-iodophenyl)-4-oxobutanoate;ethyl 2-(6-iodo-2,4-dioxo-1H-quinazolin-3-yl)acetate.
What is the SMILES notation for ethyl 4-(2-amino-5-iodophenyl)-4-oxobutanoate;ethyl 2-(6-iodo-2,4-dioxo-1H-quinazolin-3-yl)acetate?
The canonical SMILES for ethyl 4-(2-amino-5-iodophenyl)-4-oxobutanoate;ethyl 2-(6-iodo-2,4-dioxo-1H-quinazolin-3-yl)acetate is CCOC(=O)CCC(=O)c1cc(I)ccc1N.CCOC(=O)Cn1c(=O)[nH]c2ccc(I)cc2c1=O.
What is the InChIKey of ethyl 4-(2-amino-5-iodophenyl)-4-oxobutanoate;ethyl 2-(6-iodo-2,4-dioxo-1H-quinazolin-3-yl)acetate?
The InChIKey is NKAFWKQZTQDQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN2O4.C12H14INO3/c1-2-19-10(16)6-15-11(17)8-5-7(13)3-4-9(8)14-12(15)18;1-2-17-12(16)6-5-11(15)9-7-8(13)3-4-10(9)14/h3-5H,2,6H2,1H3,(H,14,18);3-4,7H,2,5-6,14H2,1H3.
What are the key properties of ethyl 4-(2-amino-5-iodophenyl)-4-oxobutanoate;ethyl 2-(6-iodo-2,4-dioxo-1H-quinazolin-3-yl)acetate?
ethyl 4-(2-amino-5-iodophenyl)-4-oxobutanoate;ethyl 2-(6-iodo-2,4-dioxo-1H-quinazolin-3-yl)acetate has a molecular weight of 721.29 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-amino-5-iodophenyl)-4-oxobutanoate;ethyl 2-(6-iodo-2,4-dioxo-1H-quinazolin-3-yl)acetate is sourced from PubChem (CID 159802891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).