1-(2-iodoethynyl)-3-methoxy-2-prop-2-enoxybenzene

C12H11IO2 — CID 101448518

IUPAC1-(2-iodoethynyl)-3-methoxy-2-prop-2-enoxybenzene
SMILESC=CCOc1c(C#CI)cccc1OC
InChIInChI=1S/C12H11IO2/c1-3-9-15-12-10(7-8-13)5-4-6-11(12)14-2/h3-6H,1,9H2,2H3
InChIKeyCKKDJABLALCVCU-UHFFFAOYSA-N
MW314.12 g/mol
LogP3.00
Rot. Bonds4

About 1-(2-iodoethynyl)-3-methoxy-2-prop-2-enoxybenzene

1-(2-iodoethynyl)-3-methoxy-2-prop-2-enoxybenzene (PubChem CID 101448518) has the molecular formula C12H11IO2 and a molecular weight of 314.12 g/mol. Its IUPAC name is 1-(2-iodoethynyl)-3-methoxy-2-prop-2-enoxybenzene.

Molecular Properties

Compound Name1-(2-iodoethynyl)-3-methoxy-2-prop-2-enoxybenzene
PubChem CID101448518
Molecular FormulaC12H11IO2
Molecular Weight314.12 g/mol
Exact Mass313.98
IUPAC Name1-(2-iodoethynyl)-3-methoxy-2-prop-2-enoxybenzene
SMILESC=CCOc1c(C#CI)cccc1OC
InChIInChI=1S/C12H11IO2/c1-3-9-15-12-10(7-8-13)5-4-6-11(12)14-2/h3-6H,1,9H2,2H3
InChIKeyCKKDJABLALCVCU-UHFFFAOYSA-N
XLogP3.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.12
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-2,3-bis(prop-2-enoxy)benzene
CID 11160335
2,3-bis(prop-2-enoxy)benzonitrile
CID 118571042
(E)-3-(3-methoxy-2-prop-2-enoxyphenyl)prop-2-enoic acid
CID 43471785
2-[3-(dimethylamino)propoxy]-3-methoxybenzonitrile
CID 20992354
2-ethenoxy-1,3-dimethoxybenzene
CID 66367387
2-buta-2,3-dienoxy-3-methoxybenzaldehyde
CID 25034027
3-bromo-5-methoxy-4-prop-2-enoxybenzonitrile
CID 19618052
3-methoxy-2-[2-(2-methylphenoxy)ethoxy]benzonitrile
CID 22681564
1,3-dimethoxy-2-prop-2-enylbenzene
CID 3014232
1-methoxy-5-prop-2-enoxyanthracene-9,10-dione
CID 100970619
1-ethenyl-2-ethoxy-3-methoxybenzene
CID 11629687
3-ethoxy-N-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]propan-1-amine
CID 7991094

Frequently Asked Questions

What is the IUPAC name of 1-(2-iodoethynyl)-3-methoxy-2-prop-2-enoxybenzene?
The IUPAC name of 1-(2-iodoethynyl)-3-methoxy-2-prop-2-enoxybenzene (CID 101448518) is 1-(2-iodoethynyl)-3-methoxy-2-prop-2-enoxybenzene.
What is the SMILES notation for 1-(2-iodoethynyl)-3-methoxy-2-prop-2-enoxybenzene?
The canonical SMILES for 1-(2-iodoethynyl)-3-methoxy-2-prop-2-enoxybenzene is C=CCOc1c(C#CI)cccc1OC.
What is the InChIKey of 1-(2-iodoethynyl)-3-methoxy-2-prop-2-enoxybenzene?
The InChIKey is CKKDJABLALCVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IO2/c1-3-9-15-12-10(7-8-13)5-4-6-11(12)14-2/h3-6H,1,9H2,2H3.
What are the key properties of 1-(2-iodoethynyl)-3-methoxy-2-prop-2-enoxybenzene?
1-(2-iodoethynyl)-3-methoxy-2-prop-2-enoxybenzene has a molecular weight of 314.12 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-iodoethynyl)-3-methoxy-2-prop-2-enoxybenzene is sourced from PubChem (CID 101448518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).