2-[(2-iodophenoxy)methyl]-4-methoxy-1-prop-1-ynylbenzene

C17H15IO2 — CID 86243483

IUPAC2-[(2-iodophenoxy)methyl]-4-methoxy-1-prop-1-ynylbenzene
SMILESCC#Cc1ccc(OC)cc1COc1ccccc1I
InChIInChI=1S/C17H15IO2/c1-3-6-13-9-10-15(19-2)11-14(13)12-20-17-8-5-4-7-16(17)18/h4-5,7-11H,12H2,1-2H3
InChIKeyOPXIIVCBZNZUGY-UHFFFAOYSA-N
MW378.21 g/mol
LogP4.25
Rot. Bonds4

About 2-[(2-iodophenoxy)methyl]-4-methoxy-1-prop-1-ynylbenzene

2-[(2-iodophenoxy)methyl]-4-methoxy-1-prop-1-ynylbenzene (PubChem CID 86243483) has the molecular formula C17H15IO2 and a molecular weight of 378.21 g/mol. Its IUPAC name is 2-[(2-iodophenoxy)methyl]-4-methoxy-1-prop-1-ynylbenzene.

Molecular Properties

Compound Name2-[(2-iodophenoxy)methyl]-4-methoxy-1-prop-1-ynylbenzene
PubChem CID86243483
Molecular FormulaC17H15IO2
Molecular Weight378.21 g/mol
Exact Mass378.01
IUPAC Name2-[(2-iodophenoxy)methyl]-4-methoxy-1-prop-1-ynylbenzene
SMILESCC#Cc1ccc(OC)cc1COc1ccccc1I
InChIInChI=1S/C17H15IO2/c1-3-6-13-9-10-15(19-2)11-14(13)12-20-17-8-5-4-7-16(17)18/h4-5,7-11H,12H2,1-2H3
InChIKeyOPXIIVCBZNZUGY-UHFFFAOYSA-N
XLogP4.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(2-iodophenoxy)methyl]-4-methoxy-1-prop-1-ynylbenzene 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-iodo-2-[(2-methoxyphenyl)methoxy]benzene
CID 54942072
1,2-bis[(2-iodophenoxy)methyl]benzene
CID 154951075
3-[2-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-yn-1-amine
CID 65325186
1-iodo-2-(4-methoxyphenoxy)benzene
CID 11347944
1-[2-[[4-methoxy-2-(methylaminomethyl)phenyl]methoxy]phenyl]-N-methylmethanamine
CID 123641873
1-ethynyl-2-[(2-iodophenoxy)methyl]benzene
CID 24853925
2-[(2-iodophenoxy)methyl]-7-methoxychromen-4-one
CID 15160791
2-(but-2-ynoxymethyl)-1-iodo-4-methoxybenzene
CID 86215946
2-(chloromethyl)-1-[(2-chlorophenyl)methoxy]-4-methoxybenzene
CID 43268073
3-[2-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-yn-1-amine
CID 104706915
3-[(2-iodophenoxy)methyl]aniline
CID 43479605
2-[(2-bromo-4-methoxyphenoxy)methyl]-4-fluorobenzonitrile
CID 104704645

Frequently Asked Questions

What is the IUPAC name of 2-[(2-iodophenoxy)methyl]-4-methoxy-1-prop-1-ynylbenzene?
The IUPAC name of 2-[(2-iodophenoxy)methyl]-4-methoxy-1-prop-1-ynylbenzene (CID 86243483) is 2-[(2-iodophenoxy)methyl]-4-methoxy-1-prop-1-ynylbenzene.
What is the SMILES notation for 2-[(2-iodophenoxy)methyl]-4-methoxy-1-prop-1-ynylbenzene?
The canonical SMILES for 2-[(2-iodophenoxy)methyl]-4-methoxy-1-prop-1-ynylbenzene is CC#Cc1ccc(OC)cc1COc1ccccc1I.
What is the InChIKey of 2-[(2-iodophenoxy)methyl]-4-methoxy-1-prop-1-ynylbenzene?
The InChIKey is OPXIIVCBZNZUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15IO2/c1-3-6-13-9-10-15(19-2)11-14(13)12-20-17-8-5-4-7-16(17)18/h4-5,7-11H,12H2,1-2H3.
What are the key properties of 2-[(2-iodophenoxy)methyl]-4-methoxy-1-prop-1-ynylbenzene?
2-[(2-iodophenoxy)methyl]-4-methoxy-1-prop-1-ynylbenzene has a molecular weight of 378.21 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-iodophenoxy)methyl]-4-methoxy-1-prop-1-ynylbenzene is sourced from PubChem (CID 86243483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).