[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-oxopentanoate

C14H16INO4 — CID 8627070

IUPAC[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)OCC(=O)Nc1ccc(I)cc1C
InChIInChI=1S/C14H16INO4/c1-9-7-11(15)4-5-12(9)16-13(18)8-20-14(19)6-3-10(2)17/h4-5,7H,3,6,8H2,1-2H3,(H,16,18)
InChIKeyUCTYXFZOKIKBDC-UHFFFAOYSA-N
MW389.19 g/mol
LogP2.45
Rot. Bonds6

About [2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-oxopentanoate

[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-oxopentanoate (PubChem CID 8627070) has the molecular formula C14H16INO4 and a molecular weight of 389.19 g/mol. Its IUPAC name is [2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-oxopentanoate.

Molecular Properties

Compound Name[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-oxopentanoate
PubChem CID8627070
Molecular FormulaC14H16INO4
Molecular Weight389.19 g/mol
Exact Mass389.01
IUPAC Name[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)OCC(=O)Nc1ccc(I)cc1C
InChIInChI=1S/C14H16INO4/c1-9-7-11(15)4-5-12(9)16-13(18)8-20-14(19)6-3-10(2)17/h4-5,7H,3,6,8H2,1-2H3,(H,16,18)
InChIKeyUCTYXFZOKIKBDC-UHFFFAOYSA-N
XLogP2.45
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.19
LogP ≤ 52.45
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

methyl 4-(4-iodo-2-methylanilino)-4-oxobutanoate
CID 683994
[2-(4-iodoanilino)-2-oxoethyl] 4-oxopentanoate
CID 8626099
N-(4-iodo-2-methylphenyl)-3-oxobutanamide
CID 61250967
1-O-ethyl 4-O-[2-(4-iodo-2-methylanilino)-2-oxoethyl] but-2-enedioate
CID 4986163
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 3498018
N-(4-iodo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604433
2-[2-(4-iodo-2-methylanilino)-2-oxoethoxy]acetic acid
CID 60708310
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 23986800
trans-[2-(4-iodo-2-methylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 2359464
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065495
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538432
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-oxopentanoate
CID 8625714

Frequently Asked Questions

What is the IUPAC name of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-oxopentanoate?
The IUPAC name of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-oxopentanoate (CID 8627070) is [2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-oxopentanoate.
What is the SMILES notation for [2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-oxopentanoate?
The canonical SMILES for [2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-oxopentanoate is CC(=O)CCC(=O)OCC(=O)Nc1ccc(I)cc1C.
What is the InChIKey of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-oxopentanoate?
The InChIKey is UCTYXFZOKIKBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16INO4/c1-9-7-11(15)4-5-12(9)16-13(18)8-20-14(19)6-3-10(2)17/h4-5,7H,3,6,8H2,1-2H3,(H,16,18).
What are the key properties of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-oxopentanoate?
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-oxopentanoate has a molecular weight of 389.19 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-oxopentanoate is sourced from PubChem (CID 8627070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).