1-ethynyl-2-[(2-iodophenoxy)methyl]benzene

C15H11IO — CID 24853925

IUPAC1-ethynyl-2-[(2-iodophenoxy)methyl]benzene
SMILESC#Cc1ccccc1COc1ccccc1I
InChIInChI=1S/C15H11IO/c1-2-12-7-3-4-8-13(12)11-17-15-10-6-5-9-14(15)16/h1,3-10H,11H2
InChIKeyDWOIBJGWPTXJLC-UHFFFAOYSA-N
MW334.16 g/mol
LogP3.85
Rot. Bonds3

About 1-ethynyl-2-[(2-iodophenoxy)methyl]benzene

1-ethynyl-2-[(2-iodophenoxy)methyl]benzene (PubChem CID 24853925) has the molecular formula C15H11IO and a molecular weight of 334.16 g/mol. Its IUPAC name is 1-ethynyl-2-[(2-iodophenoxy)methyl]benzene.

Molecular Properties

Compound Name1-ethynyl-2-[(2-iodophenoxy)methyl]benzene
PubChem CID24853925
Molecular FormulaC15H11IO
Molecular Weight334.16 g/mol
Exact Mass333.99
IUPAC Name1-ethynyl-2-[(2-iodophenoxy)methyl]benzene
SMILESC#Cc1ccccc1COc1ccccc1I
InChIInChI=1S/C15H11IO/c1-2-12-7-3-4-8-13(12)11-17-15-10-6-5-9-14(15)16/h1,3-10H,11H2
InChIKeyDWOIBJGWPTXJLC-UHFFFAOYSA-N
XLogP3.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis[(2-iodophenoxy)methyl]benzene
CID 154951075
2-fluoro-3-[(2-iodophenoxy)methyl]benzonitrile
CID 103886696
1-iodo-2-[(2-methoxyphenyl)methoxy]benzene
CID 54942072
2-chloro-1-fluoro-3-[(2-iodophenoxy)methyl]benzene
CID 112652323
4-chloro-1-fluoro-2-[(2-iodophenoxy)methyl]benzene
CID 103046666
2-[(2-iodophenoxy)methyl]-4-methoxy-1-prop-1-ynylbenzene
CID 86243483
1-bromo-4-fluoro-2-[(2-iodophenyl)methoxy]benzene
CID 58564425
1-iodo-2-[(4-methylphenyl)methoxy]benzene
CID 63530114
1,3-difluoro-2-[(2-iodophenoxy)methyl]benzene
CID 114930275
4-fluoro-2-[(2-iodophenoxy)methyl]-1-nitrobenzene
CID 47230967
1-ethynyl-2-[(2-ethynylphenyl)methylsulfanylmethyl]benzene
CID 175242226
methyl 6-[4-[(2-iodophenoxy)methyl]-3-pyridinyl]hex-5-ynoate
CID 11729776

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-2-[(2-iodophenoxy)methyl]benzene?
The IUPAC name of 1-ethynyl-2-[(2-iodophenoxy)methyl]benzene (CID 24853925) is 1-ethynyl-2-[(2-iodophenoxy)methyl]benzene.
What is the SMILES notation for 1-ethynyl-2-[(2-iodophenoxy)methyl]benzene?
The canonical SMILES for 1-ethynyl-2-[(2-iodophenoxy)methyl]benzene is C#Cc1ccccc1COc1ccccc1I.
What is the InChIKey of 1-ethynyl-2-[(2-iodophenoxy)methyl]benzene?
The InChIKey is DWOIBJGWPTXJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11IO/c1-2-12-7-3-4-8-13(12)11-17-15-10-6-5-9-14(15)16/h1,3-10H,11H2.
What are the key properties of 1-ethynyl-2-[(2-iodophenoxy)methyl]benzene?
1-ethynyl-2-[(2-iodophenoxy)methyl]benzene has a molecular weight of 334.16 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2-[(2-iodophenoxy)methyl]benzene is sourced from PubChem (CID 24853925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).