butyl 4-(2-ethoxy-2-oxoethoxy)-2-iodobenzoate

C15H19IO5 — CID 175308384

IUPACbutyl 4-(2-ethoxy-2-oxoethoxy)-2-iodobenzoate
SMILESCCCCOC(=O)c1ccc(OCC(=O)OCC)cc1I
InChIInChI=1S/C15H19IO5/c1-3-5-8-20-15(18)12-7-6-11(9-13(12)16)21-10-14(17)19-4-2/h6-7,9H,3-5,8,10H2,1-2H3
InChIKeyWJMGXVLLABCUKF-UHFFFAOYSA-N
MW406.22 g/mol
LogP3.19
Rot. Bonds8

About butyl 4-(2-ethoxy-2-oxoethoxy)-2-iodobenzoate

butyl 4-(2-ethoxy-2-oxoethoxy)-2-iodobenzoate (PubChem CID 175308384) has the molecular formula C15H19IO5 and a molecular weight of 406.22 g/mol. Its IUPAC name is butyl 4-(2-ethoxy-2-oxoethoxy)-2-iodobenzoate.

Molecular Properties

Compound Namebutyl 4-(2-ethoxy-2-oxoethoxy)-2-iodobenzoate
PubChem CID175308384
Molecular FormulaC15H19IO5
Molecular Weight406.22 g/mol
Exact Mass406.03
IUPAC Namebutyl 4-(2-ethoxy-2-oxoethoxy)-2-iodobenzoate
SMILESCCCCOC(=O)c1ccc(OCC(=O)OCC)cc1I
InChIInChI=1S/C15H19IO5/c1-3-5-8-20-15(18)12-7-6-11(9-13(12)16)21-10-14(17)19-4-2/h6-7,9H,3-5,8,10H2,1-2H3
InChIKeyWJMGXVLLABCUKF-UHFFFAOYSA-N
XLogP3.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.22
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 4-(2-ethoxy-2-oxoethoxy)-2-iodobenzoate 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

butyl 4-bromo-2-iodobenzoate
CID 177237835
3-silylpropyl 2-iodo-4-methylbenzoate
CID 157154881
methyl 2-(2-ethoxy-2-oxoethoxy)-4-iodobenzoate
CID 67324883
dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
CID 90075553
ethyl 2-(4-acetyl-3-fluorophenoxy)acetate
CID 69405523
ethyl 4-decoxy-2-hexoxybenzoate
CID 141156518
ethyl 2-[3,5-bis(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 71361550
2-amino-5-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 107077178
butyl 2-(3-fluorophenoxy)acetate
CID 60644291
butyl 2-[4-(hydroxymethyl)phenoxy]acetate
CID 54941444
butyl 4-amino-2-methylbenzoate
CID 45089758
ethyl 2-(4-amino-3-methylphenoxy)acetate;hydrochloride
CID 70346506

Frequently Asked Questions

What is the IUPAC name of butyl 4-(2-ethoxy-2-oxoethoxy)-2-iodobenzoate?
The IUPAC name of butyl 4-(2-ethoxy-2-oxoethoxy)-2-iodobenzoate (CID 175308384) is butyl 4-(2-ethoxy-2-oxoethoxy)-2-iodobenzoate.
What is the SMILES notation for butyl 4-(2-ethoxy-2-oxoethoxy)-2-iodobenzoate?
The canonical SMILES for butyl 4-(2-ethoxy-2-oxoethoxy)-2-iodobenzoate is CCCCOC(=O)c1ccc(OCC(=O)OCC)cc1I.
What is the InChIKey of butyl 4-(2-ethoxy-2-oxoethoxy)-2-iodobenzoate?
The InChIKey is WJMGXVLLABCUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19IO5/c1-3-5-8-20-15(18)12-7-6-11(9-13(12)16)21-10-14(17)19-4-2/h6-7,9H,3-5,8,10H2,1-2H3.
What are the key properties of butyl 4-(2-ethoxy-2-oxoethoxy)-2-iodobenzoate?
butyl 4-(2-ethoxy-2-oxoethoxy)-2-iodobenzoate has a molecular weight of 406.22 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(2-ethoxy-2-oxoethoxy)-2-iodobenzoate is sourced from PubChem (CID 175308384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).