2-(but-2-ynoxymethyl)-1-iodo-4-methoxybenzene

C12H13IO2 — CID 86215946

IUPAC2-(but-2-ynoxymethyl)-1-iodo-4-methoxybenzene
SMILESCC#CCOCc1cc(OC)ccc1I
InChIInChI=1S/C12H13IO2/c1-3-4-7-15-9-10-8-11(14-2)5-6-12(10)13/h5-6,8H,7,9H2,1-2H3
InChIKeySRVMIVXBCKSCHJ-UHFFFAOYSA-N
MW316.14 g/mol
LogP2.84
Rot. Bonds4

About 2-(but-2-ynoxymethyl)-1-iodo-4-methoxybenzene

2-(but-2-ynoxymethyl)-1-iodo-4-methoxybenzene (PubChem CID 86215946) has the molecular formula C12H13IO2 and a molecular weight of 316.14 g/mol. Its IUPAC name is 2-(but-2-ynoxymethyl)-1-iodo-4-methoxybenzene.

Molecular Properties

Compound Name2-(but-2-ynoxymethyl)-1-iodo-4-methoxybenzene
PubChem CID86215946
Molecular FormulaC12H13IO2
Molecular Weight316.14 g/mol
Exact Mass316.00
IUPAC Name2-(but-2-ynoxymethyl)-1-iodo-4-methoxybenzene
SMILESCC#CCOCc1cc(OC)ccc1I
InChIInChI=1S/C12H13IO2/c1-3-4-7-15-9-10-8-11(14-2)5-6-12(10)13/h5-6,8H,7,9H2,1-2H3
InChIKeySRVMIVXBCKSCHJ-UHFFFAOYSA-N
XLogP2.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(but-2-ynoxymethyl)-1-iodo-4-methoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-but-2-ynoxy-5-methoxyphenyl)-N-methylmethanamine
CID 62311325
2-(2-iodo-5-methoxyphenyl)acetaldehyde
CID 18627927
1-iodo-4-methoxy-2-(7-methoxyheptyl)benzene
CID 71011594
2-[(2-iodophenoxy)methyl]-4-methoxy-1-prop-1-ynylbenzene
CID 86243483
1-but-2-ynoxy-3-methoxybenzene
CID 12759697
2-(ethoxymethyl)-1,4-dimethoxybenzene
CID 12068886
2-[2-[2-[2-[(2,5-dimethoxyphenyl)methoxy]ethoxy]ethoxy]ethoxymethyl]-1,4-dimethoxybenzene
CID 15109386
4-bromo-2-(but-2-ynoxymethyl)-1-fluorobenzene
CID 140982460
2-[(but-2-ynylamino)methyl]-4-methoxyphenol
CID 115908793
3-(2-iodo-5-methoxyphenyl)-N,N-dimethylpropanamide
CID 14025499
2-iodo-5-methoxyaniline
CID 11139508
2,2,2-trifluoro-N-[2-(2-iodo-5-methoxyphenyl)ethyl]acetamide
CID 22292772

Frequently Asked Questions

What is the IUPAC name of 2-(but-2-ynoxymethyl)-1-iodo-4-methoxybenzene?
The IUPAC name of 2-(but-2-ynoxymethyl)-1-iodo-4-methoxybenzene (CID 86215946) is 2-(but-2-ynoxymethyl)-1-iodo-4-methoxybenzene.
What is the SMILES notation for 2-(but-2-ynoxymethyl)-1-iodo-4-methoxybenzene?
The canonical SMILES for 2-(but-2-ynoxymethyl)-1-iodo-4-methoxybenzene is CC#CCOCc1cc(OC)ccc1I.
What is the InChIKey of 2-(but-2-ynoxymethyl)-1-iodo-4-methoxybenzene?
The InChIKey is SRVMIVXBCKSCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IO2/c1-3-4-7-15-9-10-8-11(14-2)5-6-12(10)13/h5-6,8H,7,9H2,1-2H3.
What are the key properties of 2-(but-2-ynoxymethyl)-1-iodo-4-methoxybenzene?
2-(but-2-ynoxymethyl)-1-iodo-4-methoxybenzene has a molecular weight of 316.14 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-2-ynoxymethyl)-1-iodo-4-methoxybenzene is sourced from PubChem (CID 86215946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).