1-butoxyethyl 2-[2-(chloromethoxy)ethoxy]-5-iodobenzoate

C16H22ClIO5 — CID 172518223

IUPAC1-butoxyethyl 2-[2-(chloromethoxy)ethoxy]-5-iodobenzoate
SMILESCCCCOC(C)OC(=O)c1cc(I)ccc1OCCOCCl
InChIInChI=1S/C16H22ClIO5/c1-3-4-7-21-12(2)23-16(19)14-10-13(18)5-6-15(14)22-9-8-20-11-17/h5-6,10,12H,3-4,7-9,11H2,1-2H3
InChIKeyUCWZLPMUCVDECT-UHFFFAOYSA-N
MW456.70 g/mol
LogP4.20
Rot. Bonds11

About 1-butoxyethyl 2-[2-(chloromethoxy)ethoxy]-5-iodobenzoate

1-butoxyethyl 2-[2-(chloromethoxy)ethoxy]-5-iodobenzoate (PubChem CID 172518223) has the molecular formula C16H22ClIO5 and a molecular weight of 456.70 g/mol. Its IUPAC name is 1-butoxyethyl 2-[2-(chloromethoxy)ethoxy]-5-iodobenzoate.

Molecular Properties

Compound Name1-butoxyethyl 2-[2-(chloromethoxy)ethoxy]-5-iodobenzoate
PubChem CID172518223
Molecular FormulaC16H22ClIO5
Molecular Weight456.70 g/mol
Exact Mass456.02
IUPAC Name1-butoxyethyl 2-[2-(chloromethoxy)ethoxy]-5-iodobenzoate
SMILESCCCCOC(C)OC(=O)c1cc(I)ccc1OCCOCCl
InChIInChI=1S/C16H22ClIO5/c1-3-4-7-21-12(2)23-16(19)14-10-13(18)5-6-15(14)22-9-8-20-11-17/h5-6,10,12H,3-4,7-9,11H2,1-2H3
InChIKeyUCWZLPMUCVDECT-UHFFFAOYSA-N
XLogP4.20
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.70
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-butoxyethyl 2-[2-(chloromethoxy)ethoxy]-5-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

5-iodo-2-pentoxybenzoic acid
CID 82996012
methyl 5-iodo-2-propoxybenzoate
CID 69136629
5-iodo-2-propoxybenzoic acid
CID 10804556
methyl 2-(3-bromopropoxy)-5-iodobenzoate
CID 89053252
bis(2-butoxyethyl) 4-iodobenzene-1,2-dicarboxylate
CID 125479234
1-methoxyethyl 5-chloro-2-(2-methoxyethoxy)benzoate
CID 69018130
5-iodo-2-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103408924
2-[2-(2-hydroxyethoxy)ethoxy]-5-iodobenzoic acid
CID 82995027
1-butoxyethyl 4-prop-2-enoyloxybenzoate
CID 150490967
cyclopropyl-(5-iodo-2-propoxyphenyl)methanone
CID 82267286
1,1,3,3,3-pentafluoro-2-[5-iodo-2-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxypropane-1-sulfonic acid
CID 170402093
bis(1-butoxyethyl) 5-prop-2-enoyloxybenzene-1,3-dicarboxylate
CID 159528146

Frequently Asked Questions

What is the IUPAC name of 1-butoxyethyl 2-[2-(chloromethoxy)ethoxy]-5-iodobenzoate?
The IUPAC name of 1-butoxyethyl 2-[2-(chloromethoxy)ethoxy]-5-iodobenzoate (CID 172518223) is 1-butoxyethyl 2-[2-(chloromethoxy)ethoxy]-5-iodobenzoate.
What is the SMILES notation for 1-butoxyethyl 2-[2-(chloromethoxy)ethoxy]-5-iodobenzoate?
The canonical SMILES for 1-butoxyethyl 2-[2-(chloromethoxy)ethoxy]-5-iodobenzoate is CCCCOC(C)OC(=O)c1cc(I)ccc1OCCOCCl.
What is the InChIKey of 1-butoxyethyl 2-[2-(chloromethoxy)ethoxy]-5-iodobenzoate?
The InChIKey is UCWZLPMUCVDECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClIO5/c1-3-4-7-21-12(2)23-16(19)14-10-13(18)5-6-15(14)22-9-8-20-11-17/h5-6,10,12H,3-4,7-9,11H2,1-2H3.
What are the key properties of 1-butoxyethyl 2-[2-(chloromethoxy)ethoxy]-5-iodobenzoate?
1-butoxyethyl 2-[2-(chloromethoxy)ethoxy]-5-iodobenzoate has a molecular weight of 456.70 g/mol, XLogP of 4.20, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxyethyl 2-[2-(chloromethoxy)ethoxy]-5-iodobenzoate is sourced from PubChem (CID 172518223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).