4-phenylmethoxy-1λ3-iodacyclohexa-1,3,5-triene

C12H11IO — CID 142701456

IUPAC4-phenylmethoxy-1λ3-iodacyclohexa-1,3,5-triene
SMILESC1=CC(OCc2ccccc2)=CC=I1
InChIInChI=1S/C12H11IO/c1-2-4-11(5-3-1)10-14-12-6-8-13-9-7-12/h1-9H,10H2
InChIKeyYHKSXIBDSXRUBS-UHFFFAOYSA-N
MW298.12 g/mol
LogP3.39
Rot. Bonds3

About 4-phenylmethoxy-1λ3-iodacyclohexa-1,3,5-triene

4-phenylmethoxy-1λ3-iodacyclohexa-1,3,5-triene (PubChem CID 142701456) has the molecular formula C12H11IO and a molecular weight of 298.12 g/mol. Its IUPAC name is 4-phenylmethoxy-1λ3-iodacyclohexa-1,3,5-triene.

Molecular Properties

Compound Name4-phenylmethoxy-1λ3-iodacyclohexa-1,3,5-triene
PubChem CID142701456
Molecular FormulaC12H11IO
Molecular Weight298.12 g/mol
Exact Mass297.99
IUPAC Name4-phenylmethoxy-1λ3-iodacyclohexa-1,3,5-triene
SMILESC1=CC(OCc2ccccc2)=CC=I1
InChIInChI=1S/C12H11IO/c1-2-4-11(5-3-1)10-14-12-6-8-13-9-7-12/h1-9H,10H2
InChIKeyYHKSXIBDSXRUBS-UHFFFAOYSA-N
XLogP3.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.12
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 66734377
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1,3-bis(4-phenylmethoxyphenoxy)propan-2-ol
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Frequently Asked Questions

What is the IUPAC name of 4-phenylmethoxy-1λ3-iodacyclohexa-1,3,5-triene?
The IUPAC name of 4-phenylmethoxy-1λ3-iodacyclohexa-1,3,5-triene (CID 142701456) is 4-phenylmethoxy-1λ3-iodacyclohexa-1,3,5-triene.
What is the SMILES notation for 4-phenylmethoxy-1λ3-iodacyclohexa-1,3,5-triene?
The canonical SMILES for 4-phenylmethoxy-1λ3-iodacyclohexa-1,3,5-triene is C1=CC(OCc2ccccc2)=CC=I1.
What is the InChIKey of 4-phenylmethoxy-1λ3-iodacyclohexa-1,3,5-triene?
The InChIKey is YHKSXIBDSXRUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IO/c1-2-4-11(5-3-1)10-14-12-6-8-13-9-7-12/h1-9H,10H2.
What are the key properties of 4-phenylmethoxy-1λ3-iodacyclohexa-1,3,5-triene?
4-phenylmethoxy-1λ3-iodacyclohexa-1,3,5-triene has a molecular weight of 298.12 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxy-1λ3-iodacyclohexa-1,3,5-triene is sourced from PubChem (CID 142701456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).