[2-[(3,4-dimethylphenoxy)methyl]-3-iodophenyl] methyl carbonate

C17H17IO4 — CID 122645669

IUPAC[2-[(3,4-dimethylphenoxy)methyl]-3-iodophenyl] methyl carbonate
SMILESCOC(=O)Oc1cccc(I)c1COc1ccc(C)c(C)c1
InChIInChI=1S/C17H17IO4/c1-11-7-8-13(9-12(11)2)21-10-14-15(18)5-4-6-16(14)22-17(19)20-3/h4-9H,10H2,1-3H3
InChIKeyKPGXBDHJYCAYIK-UHFFFAOYSA-N
MW412.22 g/mol
LogP4.63
Rot. Bonds4

About [2-[(3,4-dimethylphenoxy)methyl]-3-iodophenyl] methyl carbonate

[2-[(3,4-dimethylphenoxy)methyl]-3-iodophenyl] methyl carbonate (PubChem CID 122645669) has the molecular formula C17H17IO4 and a molecular weight of 412.22 g/mol. Its IUPAC name is [2-[(3,4-dimethylphenoxy)methyl]-3-iodophenyl] methyl carbonate.

Molecular Properties

Compound Name[2-[(3,4-dimethylphenoxy)methyl]-3-iodophenyl] methyl carbonate
PubChem CID122645669
Molecular FormulaC17H17IO4
Molecular Weight412.22 g/mol
Exact Mass412.02
IUPAC Name[2-[(3,4-dimethylphenoxy)methyl]-3-iodophenyl] methyl carbonate
SMILESCOC(=O)Oc1cccc(I)c1COc1ccc(C)c(C)c1
InChIInChI=1S/C17H17IO4/c1-11-7-8-13(9-12(11)2)21-10-14-15(18)5-4-6-16(14)22-17(19)20-3/h4-9H,10H2,1-3H3
InChIKeyKPGXBDHJYCAYIK-UHFFFAOYSA-N
XLogP4.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.22
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[(3,4-dimethylphenoxy)methyl]-3-iodophenyl] methyl carbonate 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

[3-chloro-2-[(3-chloro-4-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122645571
[2-[(3-chloro-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate
CID 122645574
[3-ethoxy-2-[(3-fluoro-4-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122645469
[2-[[5-chloro-4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] methyl carbonate
CID 122645645
[2-[(3,4-dimethylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122646048
[2-[(2-ethyl-4,5-dimethylphenoxy)methyl]-3-methylphenyl] methyl carbonate
CID 122645722
[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] methyl carbonate
CID 122649022
[3-chloro-2-[(4-ethyl-3-fluorophenoxy)methyl]phenyl] methyl carbonate
CID 122626609
[3-cyclopropyl-2-[(4-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122645375
[3-ethoxy-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate
CID 122645685
(2-iodophenyl) methyl carbonate
CID 102340361
[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] methyl carbonate
CID 122645682

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethylphenoxy)methyl]-3-iodophenyl] methyl carbonate?
The IUPAC name of [2-[(3,4-dimethylphenoxy)methyl]-3-iodophenyl] methyl carbonate (CID 122645669) is [2-[(3,4-dimethylphenoxy)methyl]-3-iodophenyl] methyl carbonate.
What is the SMILES notation for [2-[(3,4-dimethylphenoxy)methyl]-3-iodophenyl] methyl carbonate?
The canonical SMILES for [2-[(3,4-dimethylphenoxy)methyl]-3-iodophenyl] methyl carbonate is COC(=O)Oc1cccc(I)c1COc1ccc(C)c(C)c1.
What is the InChIKey of [2-[(3,4-dimethylphenoxy)methyl]-3-iodophenyl] methyl carbonate?
The InChIKey is KPGXBDHJYCAYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IO4/c1-11-7-8-13(9-12(11)2)21-10-14-15(18)5-4-6-16(14)22-17(19)20-3/h4-9H,10H2,1-3H3.
What are the key properties of [2-[(3,4-dimethylphenoxy)methyl]-3-iodophenyl] methyl carbonate?
[2-[(3,4-dimethylphenoxy)methyl]-3-iodophenyl] methyl carbonate has a molecular weight of 412.22 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethylphenoxy)methyl]-3-iodophenyl] methyl carbonate is sourced from PubChem (CID 122645669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).