phenacyl 3-ethoxy-5-iodo-4-propoxybenzoate

C20H21IO5 — CID 4540335

IUPACphenacyl 3-ethoxy-5-iodo-4-propoxybenzoate
SMILESCCCOc1c(I)cc(C(=O)OCC(=O)c2ccccc2)cc1OCC
InChIInChI=1S/C20H21IO5/c1-3-10-25-19-16(21)11-15(12-18(19)24-4-2)20(23)26-13-17(22)14-8-6-5-7-9-14/h5-9,11-12H,3-4,10,13H2,1-2H3
InChIKeyIYLQMBMXQALKNV-UHFFFAOYSA-N
MW468.29 g/mol
LogP4.52
Rot. Bonds9

About phenacyl 3-ethoxy-5-iodo-4-propoxybenzoate

phenacyl 3-ethoxy-5-iodo-4-propoxybenzoate (PubChem CID 4540335) has the molecular formula C20H21IO5 and a molecular weight of 468.29 g/mol. Its IUPAC name is phenacyl 3-ethoxy-5-iodo-4-propoxybenzoate.

Molecular Properties

Compound Namephenacyl 3-ethoxy-5-iodo-4-propoxybenzoate
PubChem CID4540335
Molecular FormulaC20H21IO5
Molecular Weight468.29 g/mol
Exact Mass468.04
IUPAC Namephenacyl 3-ethoxy-5-iodo-4-propoxybenzoate
SMILESCCCOc1c(I)cc(C(=O)OCC(=O)c2ccccc2)cc1OCC
InChIInChI=1S/C20H21IO5/c1-3-10-25-19-16(21)11-15(12-18(19)24-4-2)20(23)26-13-17(22)14-8-6-5-7-9-14/h5-9,11-12H,3-4,10,13H2,1-2H3
InChIKeyIYLQMBMXQALKNV-UHFFFAOYSA-N
XLogP4.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.29
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(4-phenylphenyl)ethyl] 3-ethoxy-5-iodo-4-propoxybenzoate
CID 126371723
[2-oxo-2-(4-phenylphenyl)ethyl] 4-ethoxy-3-iodo-5-methoxybenzoate
CID 126371683
[2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate
CID 4025774
N-benzyl-3-ethoxy-5-iodo-4-propoxybenzamide
CID 3971537
(E)-2-benzamido-3-(3-ethoxy-5-iodo-4-propoxyphenyl)prop-2-enoic acid
CID 6209924
[2-(4-bromophenyl)-2-oxoethyl] 3-iodo-4-methoxy-5-phenylmethoxybenzoate
CID 126372017
[2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-4,5-diethoxybenzoate
CID 3931709
[2-(2-fluorophenyl)-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 23884909
ethyl 3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]benzoate
CID 91682320
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203723
4-ethoxy-3-iodo-5-phenylmethoxybenzamide
CID 1008050
3-ethoxy-5-iodo-4-phenylmethoxybenzoyl chloride
CID 91682355

Frequently Asked Questions

What is the IUPAC name of phenacyl 3-ethoxy-5-iodo-4-propoxybenzoate?
The IUPAC name of phenacyl 3-ethoxy-5-iodo-4-propoxybenzoate (CID 4540335) is phenacyl 3-ethoxy-5-iodo-4-propoxybenzoate.
What is the SMILES notation for phenacyl 3-ethoxy-5-iodo-4-propoxybenzoate?
The canonical SMILES for phenacyl 3-ethoxy-5-iodo-4-propoxybenzoate is CCCOc1c(I)cc(C(=O)OCC(=O)c2ccccc2)cc1OCC.
What is the InChIKey of phenacyl 3-ethoxy-5-iodo-4-propoxybenzoate?
The InChIKey is IYLQMBMXQALKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21IO5/c1-3-10-25-19-16(21)11-15(12-18(19)24-4-2)20(23)26-13-17(22)14-8-6-5-7-9-14/h5-9,11-12H,3-4,10,13H2,1-2H3.
What are the key properties of phenacyl 3-ethoxy-5-iodo-4-propoxybenzoate?
phenacyl 3-ethoxy-5-iodo-4-propoxybenzoate has a molecular weight of 468.29 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 3-ethoxy-5-iodo-4-propoxybenzoate is sourced from PubChem (CID 4540335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).