5-ethenyl-1-iodo-3-methoxy-2-(1-phenoxyethoxy)benzene

C17H17IO3 — CID 167145370

IUPAC5-ethenyl-1-iodo-3-methoxy-2-(1-phenoxyethoxy)benzene
SMILESC=Cc1cc(I)c(OC(C)Oc2ccccc2)c(OC)c1
InChIInChI=1S/C17H17IO3/c1-4-13-10-15(18)17(16(11-13)19-3)21-12(2)20-14-8-6-5-7-9-14/h4-12H,1H2,2-3H3
InChIKeyNRYABMASWHTOPA-UHFFFAOYSA-N
MW396.22 g/mol
LogP4.75
Rot. Bonds6

About 5-ethenyl-1-iodo-3-methoxy-2-(1-phenoxyethoxy)benzene

5-ethenyl-1-iodo-3-methoxy-2-(1-phenoxyethoxy)benzene (PubChem CID 167145370) has the molecular formula C17H17IO3 and a molecular weight of 396.22 g/mol. Its IUPAC name is 5-ethenyl-1-iodo-3-methoxy-2-(1-phenoxyethoxy)benzene.

Molecular Properties

Compound Name5-ethenyl-1-iodo-3-methoxy-2-(1-phenoxyethoxy)benzene
PubChem CID167145370
Molecular FormulaC17H17IO3
Molecular Weight396.22 g/mol
Exact Mass396.02
IUPAC Name5-ethenyl-1-iodo-3-methoxy-2-(1-phenoxyethoxy)benzene
SMILESC=Cc1cc(I)c(OC(C)Oc2ccccc2)c(OC)c1
InChIInChI=1S/C17H17IO3/c1-4-13-10-15(18)17(16(11-13)19-3)21-12(2)20-14-8-6-5-7-9-14/h4-12H,1H2,2-3H3
InChIKeyNRYABMASWHTOPA-UHFFFAOYSA-N
XLogP4.75
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.22
LogP ≤ 54.75
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-1-iodo-3-methoxy-2-(1-phenoxyethoxy)benzene?
The IUPAC name of 5-ethenyl-1-iodo-3-methoxy-2-(1-phenoxyethoxy)benzene (CID 167145370) is 5-ethenyl-1-iodo-3-methoxy-2-(1-phenoxyethoxy)benzene.
What is the SMILES notation for 5-ethenyl-1-iodo-3-methoxy-2-(1-phenoxyethoxy)benzene?
The canonical SMILES for 5-ethenyl-1-iodo-3-methoxy-2-(1-phenoxyethoxy)benzene is C=Cc1cc(I)c(OC(C)Oc2ccccc2)c(OC)c1.
What is the InChIKey of 5-ethenyl-1-iodo-3-methoxy-2-(1-phenoxyethoxy)benzene?
The InChIKey is NRYABMASWHTOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IO3/c1-4-13-10-15(18)17(16(11-13)19-3)21-12(2)20-14-8-6-5-7-9-14/h4-12H,1H2,2-3H3.
What are the key properties of 5-ethenyl-1-iodo-3-methoxy-2-(1-phenoxyethoxy)benzene?
5-ethenyl-1-iodo-3-methoxy-2-(1-phenoxyethoxy)benzene has a molecular weight of 396.22 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-1-iodo-3-methoxy-2-(1-phenoxyethoxy)benzene is sourced from PubChem (CID 167145370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).