[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] methyl carbonate

C20H21IO4 — CID 122649022

IUPAC[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] methyl carbonate
SMILESCCc1ccc(OCc2c(I)cccc2OC(=O)OC)c(C2CC2)c1
InChIInChI=1S/C20H21IO4/c1-3-13-7-10-18(15(11-13)14-8-9-14)24-12-16-17(21)5-4-6-19(16)25-20(22)23-2/h4-7,10-11,14H,3,8-9,12H2,1-2H3
InChIKeyXQYJYDBYTNNJNW-UHFFFAOYSA-N
MW452.29 g/mol
LogP5.46
Rot. Bonds6

About [2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] methyl carbonate

[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] methyl carbonate (PubChem CID 122649022) has the molecular formula C20H21IO4 and a molecular weight of 452.29 g/mol. Its IUPAC name is [2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] methyl carbonate.

Molecular Properties

Compound Name[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] methyl carbonate
PubChem CID122649022
Molecular FormulaC20H21IO4
Molecular Weight452.29 g/mol
Exact Mass452.05
IUPAC Name[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] methyl carbonate
SMILESCCc1ccc(OCc2c(I)cccc2OC(=O)OC)c(C2CC2)c1
InChIInChI=1S/C20H21IO4/c1-3-13-7-10-18(15(11-13)14-8-9-14)24-12-16-17(21)5-4-6-19(16)25-20(22)23-2/h4-7,10-11,14H,3,8-9,12H2,1-2H3
InChIKeyXQYJYDBYTNNJNW-UHFFFAOYSA-N
XLogP5.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.29
LogP ≤ 55.46
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'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] methyl carbonate?
The IUPAC name of [2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] methyl carbonate (CID 122649022) is [2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] methyl carbonate.
What is the SMILES notation for [2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] methyl carbonate?
The canonical SMILES for [2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] methyl carbonate is CCc1ccc(OCc2c(I)cccc2OC(=O)OC)c(C2CC2)c1.
What is the InChIKey of [2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] methyl carbonate?
The InChIKey is XQYJYDBYTNNJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21IO4/c1-3-13-7-10-18(15(11-13)14-8-9-14)24-12-16-17(21)5-4-6-19(16)25-20(22)23-2/h4-7,10-11,14H,3,8-9,12H2,1-2H3.
What are the key properties of [2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] methyl carbonate?
[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] methyl carbonate has a molecular weight of 452.29 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] methyl carbonate is sourced from PubChem (CID 122649022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).