1-(4-iodobut-2-ynoxy)-4-methylbenzene

C11H11IO — CID 19849495

IUPAC1-(4-iodobut-2-ynoxy)-4-methylbenzene
SMILESCc1ccc(OCC#CCI)cc1
InChIInChI=1S/C11H11IO/c1-10-4-6-11(7-5-10)13-9-3-2-8-12/h4-7H,8-9H2,1H3
InChIKeyKXQROLGWYKWSMS-UHFFFAOYSA-N
MW286.11 g/mol
LogP2.81
Rot. Bonds2

About 1-(4-iodobut-2-ynoxy)-4-methylbenzene

1-(4-iodobut-2-ynoxy)-4-methylbenzene (PubChem CID 19849495) has the molecular formula C11H11IO and a molecular weight of 286.11 g/mol. Its IUPAC name is 1-(4-iodobut-2-ynoxy)-4-methylbenzene.

Molecular Properties

Compound Name1-(4-iodobut-2-ynoxy)-4-methylbenzene
PubChem CID19849495
Molecular FormulaC11H11IO
Molecular Weight286.11 g/mol
Exact Mass285.99
IUPAC Name1-(4-iodobut-2-ynoxy)-4-methylbenzene
SMILESCc1ccc(OCC#CCI)cc1
InChIInChI=1S/C11H11IO/c1-10-4-6-11(7-5-10)13-9-3-2-8-12/h4-7H,8-9H2,1H3
InChIKeyKXQROLGWYKWSMS-UHFFFAOYSA-N
XLogP2.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.11
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenoxy)prop-1-yn-1-ol
CID 145466802
1-methyl-4-(3-methylsulfanylprop-2-ynoxy)benzene
CID 42638165
1-[6-[4-[bis(4-tert-butylphenyl)-(4-methylphenyl)methyl]phenoxy]hexa-2,4-diynoxy]-4-[tris(4-tert-butylphenyl)methyl]benzene
CID 157373203
1-[3-(4-methylphenoxy)prop-1-ynyl]cyclopentan-1-ol
CID 45098115
1-pent-2-ynoxy-4-phenylbenzene
CID 59780116
1-ethoxy-4-methylbenzene;yttrium
CID 59970582
1,4-bis(3-bromoprop-2-ynoxy)benzene
CID 14207055
2-[10-(4-methylphenoxy)deca-2,5,8-triynoxy]oxane
CID 19849488
1-methyl-4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene
CID 22218704
1-methyl-4-[[4-[(4-methylphenoxy)methyl]phenoxy]methyl]benzene
CID 59641480
4-methoxybut-2-ynoxybenzene
CID 130831376
1-but-2-ynoxy-4-chlorobenzene
CID 64765646

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodobut-2-ynoxy)-4-methylbenzene?
The IUPAC name of 1-(4-iodobut-2-ynoxy)-4-methylbenzene (CID 19849495) is 1-(4-iodobut-2-ynoxy)-4-methylbenzene.
What is the SMILES notation for 1-(4-iodobut-2-ynoxy)-4-methylbenzene?
The canonical SMILES for 1-(4-iodobut-2-ynoxy)-4-methylbenzene is Cc1ccc(OCC#CCI)cc1.
What is the InChIKey of 1-(4-iodobut-2-ynoxy)-4-methylbenzene?
The InChIKey is KXQROLGWYKWSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IO/c1-10-4-6-11(7-5-10)13-9-3-2-8-12/h4-7H,8-9H2,1H3.
What are the key properties of 1-(4-iodobut-2-ynoxy)-4-methylbenzene?
1-(4-iodobut-2-ynoxy)-4-methylbenzene has a molecular weight of 286.11 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodobut-2-ynoxy)-4-methylbenzene is sourced from PubChem (CID 19849495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).