1-ethoxy-2-[1-(3-iodoprop-2-ynoxy)ethoxy]benzene

C13H15IO3 — CID 22131908

IUPAC1-ethoxy-2-[1-(3-iodoprop-2-ynoxy)ethoxy]benzene
SMILESCCOc1ccccc1OC(C)OCC#CI
InChIInChI=1S/C13H15IO3/c1-3-15-12-7-4-5-8-13(12)17-11(2)16-10-6-9-14/h4-5,7-8,11H,3,10H2,1-2H3
InChIKeyGKILTBSGABFHRK-UHFFFAOYSA-N
MW346.16 g/mol
LogP3.22
Rot. Bonds6

About 1-ethoxy-2-[1-(3-iodoprop-2-ynoxy)ethoxy]benzene

1-ethoxy-2-[1-(3-iodoprop-2-ynoxy)ethoxy]benzene (PubChem CID 22131908) has the molecular formula C13H15IO3 and a molecular weight of 346.16 g/mol. Its IUPAC name is 1-ethoxy-2-[1-(3-iodoprop-2-ynoxy)ethoxy]benzene.

Molecular Properties

Compound Name1-ethoxy-2-[1-(3-iodoprop-2-ynoxy)ethoxy]benzene
PubChem CID22131908
Molecular FormulaC13H15IO3
Molecular Weight346.16 g/mol
Exact Mass346.01
IUPAC Name1-ethoxy-2-[1-(3-iodoprop-2-ynoxy)ethoxy]benzene
SMILESCCOc1ccccc1OC(C)OCC#CI
InChIInChI=1S/C13H15IO3/c1-3-15-12-7-4-5-8-13(12)17-11(2)16-10-6-9-14/h4-5,7-8,11H,3,10H2,1-2H3
InChIKeyGKILTBSGABFHRK-UHFFFAOYSA-N
XLogP3.22
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.16
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethoxyphenoxy)propanoic acid
CID 16771653
2-(2-ethoxyphenoxy)propane-1,3-diol
CID 3030872
2-(2-ethoxyphenoxy)pentan-3-amine
CID 16793972
4-(2-ethoxyphenoxy)pentan-2-one
CID 64698334
methyl 2-(2-ethoxyphenoxy)propanoate
CID 60643182
(2-ethoxyphenyl) hex-3-ynoate
CID 118039851
(2-ethoxyphenyl) 3-(2-ethoxyphenyl)propanoate
CID 176892707
(2S)-3-(2-ethoxyphenyl)-2-methylpropan-1-amine
CID 42325849
1-[bis(2-ethoxyphenyl)methyl]-2-ethoxybenzene
CID 173071394
O-(2-ethoxyphenyl)hydroxylamine
CID 70279336
(2-ethoxyphenyl) 2-methylbutanoate
CID 118040361
(2S)-N-(2,6-dimethylphenyl)-2-(2-ethoxyphenoxy)propanamide
CID 40872944

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2-[1-(3-iodoprop-2-ynoxy)ethoxy]benzene?
The IUPAC name of 1-ethoxy-2-[1-(3-iodoprop-2-ynoxy)ethoxy]benzene (CID 22131908) is 1-ethoxy-2-[1-(3-iodoprop-2-ynoxy)ethoxy]benzene.
What is the SMILES notation for 1-ethoxy-2-[1-(3-iodoprop-2-ynoxy)ethoxy]benzene?
The canonical SMILES for 1-ethoxy-2-[1-(3-iodoprop-2-ynoxy)ethoxy]benzene is CCOc1ccccc1OC(C)OCC#CI.
What is the InChIKey of 1-ethoxy-2-[1-(3-iodoprop-2-ynoxy)ethoxy]benzene?
The InChIKey is GKILTBSGABFHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IO3/c1-3-15-12-7-4-5-8-13(12)17-11(2)16-10-6-9-14/h4-5,7-8,11H,3,10H2,1-2H3.
What are the key properties of 1-ethoxy-2-[1-(3-iodoprop-2-ynoxy)ethoxy]benzene?
1-ethoxy-2-[1-(3-iodoprop-2-ynoxy)ethoxy]benzene has a molecular weight of 346.16 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2-[1-(3-iodoprop-2-ynoxy)ethoxy]benzene is sourced from PubChem (CID 22131908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).