[4-(1-ethoxyethoxy)-3-iodo-5-methoxyphenyl] 2-methylprop-2-enoate

C15H19IO5 — CID 163689525

IUPAC[4-(1-ethoxyethoxy)-3-iodo-5-methoxyphenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cc(I)c(OC(C)OCC)c(OC)c1
InChIInChI=1S/C15H19IO5/c1-6-19-10(4)20-14-12(16)7-11(8-13(14)18-5)21-15(17)9(2)3/h7-8,10H,2,6H2,1,3-5H3
InChIKeyGLSDMIKZAKPPIA-UHFFFAOYSA-N
MW406.22 g/mol
LogP3.54
Rot. Bonds7

About [4-(1-ethoxyethoxy)-3-iodo-5-methoxyphenyl] 2-methylprop-2-enoate

[4-(1-ethoxyethoxy)-3-iodo-5-methoxyphenyl] 2-methylprop-2-enoate (PubChem CID 163689525) has the molecular formula C15H19IO5 and a molecular weight of 406.22 g/mol. Its IUPAC name is [4-(1-ethoxyethoxy)-3-iodo-5-methoxyphenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-(1-ethoxyethoxy)-3-iodo-5-methoxyphenyl] 2-methylprop-2-enoate
PubChem CID163689525
Molecular FormulaC15H19IO5
Molecular Weight406.22 g/mol
Exact Mass406.03
IUPAC Name[4-(1-ethoxyethoxy)-3-iodo-5-methoxyphenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cc(I)c(OC(C)OCC)c(OC)c1
InChIInChI=1S/C15H19IO5/c1-6-19-10(4)20-14-12(16)7-11(8-13(14)18-5)21-15(17)9(2)3/h7-8,10H,2,6H2,1,3-5H3
InChIKeyGLSDMIKZAKPPIA-UHFFFAOYSA-N
XLogP3.54
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.22
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-[4-(1-ethoxyethoxy)-3-iodo-5-methoxyphenyl]ethanone
CID 162497626
[4-[2-iodo-4-(2-methylprop-2-enoyloxy)phenyl]-3-methoxyphenyl] 2-methylprop-2-enoate
CID 170185899
1-[4-(1-ethoxyethoxy)-3-iodo-5-methoxyphenyl]ethyl 2-ethyl-2,3,3-trimethylbutanoate
CID 166890346
4-(1-ethoxyethoxy)-5-iodo-2-methoxyphenol
CID 166892200
(4-ethenyl-2-iodo-6-methoxyphenyl) 1-propoxyethyl carbonate
CID 174348041
(2-acetyl-3,5-dimethoxyphenyl) 2-methylprop-2-enoate
CID 86087560
(2,4-dihydroxy-3-iodo-5-methoxyphenyl) 2-methylprop-2-enoate
CID 163887964
(3,5-diethyl-4-hydroxyphenyl) 2-methylprop-2-enoate
CID 155661971
[4-(3-methoxy-4-propanoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 139527455
(3,4,5-trimethoxyphenyl) 2-methylbutanoate
CID 91873545
lithium;(2,6-dimethoxyphenyl)-[2,4,6-tris(1-ethoxyethoxy)phenyl]phosphanylmethanone;hydride
CID 173245941
4-(3,4,5-trimethoxyphenoxy)pentan-2-one
CID 113408873

Frequently Asked Questions

What is the IUPAC name of [4-(1-ethoxyethoxy)-3-iodo-5-methoxyphenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-(1-ethoxyethoxy)-3-iodo-5-methoxyphenyl] 2-methylprop-2-enoate (CID 163689525) is [4-(1-ethoxyethoxy)-3-iodo-5-methoxyphenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-(1-ethoxyethoxy)-3-iodo-5-methoxyphenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-(1-ethoxyethoxy)-3-iodo-5-methoxyphenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1cc(I)c(OC(C)OCC)c(OC)c1.
What is the InChIKey of [4-(1-ethoxyethoxy)-3-iodo-5-methoxyphenyl] 2-methylprop-2-enoate?
The InChIKey is GLSDMIKZAKPPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19IO5/c1-6-19-10(4)20-14-12(16)7-11(8-13(14)18-5)21-15(17)9(2)3/h7-8,10H,2,6H2,1,3-5H3.
What are the key properties of [4-(1-ethoxyethoxy)-3-iodo-5-methoxyphenyl] 2-methylprop-2-enoate?
[4-(1-ethoxyethoxy)-3-iodo-5-methoxyphenyl] 2-methylprop-2-enoate has a molecular weight of 406.22 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-ethoxyethoxy)-3-iodo-5-methoxyphenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 163689525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).