1-chloro-4-[1-(1-cyclopropylethoxy)-2-iodoethyl]benzene

C13H16ClIO — CID 165494505

IUPAC1-chloro-4-[1-(1-cyclopropylethoxy)-2-iodoethyl]benzene
SMILESCC(OC(CI)c1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C13H16ClIO/c1-9(10-2-3-10)16-13(8-15)11-4-6-12(14)7-5-11/h4-7,9-10,13H,2-3,8H2,1H3
InChIKeyUPUIYHJUIPYOHW-UHFFFAOYSA-N
MW350.63 g/mol
LogP4.63
Rot. Bonds5

About 1-chloro-4-[1-(1-cyclopropylethoxy)-2-iodoethyl]benzene

1-chloro-4-[1-(1-cyclopropylethoxy)-2-iodoethyl]benzene (PubChem CID 165494505) has the molecular formula C13H16ClIO and a molecular weight of 350.63 g/mol. Its IUPAC name is 1-chloro-4-[1-(1-cyclopropylethoxy)-2-iodoethyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[1-(1-cyclopropylethoxy)-2-iodoethyl]benzene
PubChem CID165494505
Molecular FormulaC13H16ClIO
Molecular Weight350.63 g/mol
Exact Mass349.99
IUPAC Name1-chloro-4-[1-(1-cyclopropylethoxy)-2-iodoethyl]benzene
SMILESCC(OC(CI)c1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C13H16ClIO/c1-9(10-2-3-10)16-13(8-15)11-4-6-12(14)7-5-11/h4-7,9-10,13H,2-3,8H2,1H3
InChIKeyUPUIYHJUIPYOHW-UHFFFAOYSA-N
XLogP4.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.63
LogP ≤ 54.63
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[1-(1-cyclopropylethoxy)-2-iodoethyl]benzene?
The IUPAC name of 1-chloro-4-[1-(1-cyclopropylethoxy)-2-iodoethyl]benzene (CID 165494505) is 1-chloro-4-[1-(1-cyclopropylethoxy)-2-iodoethyl]benzene.
What is the SMILES notation for 1-chloro-4-[1-(1-cyclopropylethoxy)-2-iodoethyl]benzene?
The canonical SMILES for 1-chloro-4-[1-(1-cyclopropylethoxy)-2-iodoethyl]benzene is CC(OC(CI)c1ccc(Cl)cc1)C1CC1.
What is the InChIKey of 1-chloro-4-[1-(1-cyclopropylethoxy)-2-iodoethyl]benzene?
The InChIKey is UPUIYHJUIPYOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClIO/c1-9(10-2-3-10)16-13(8-15)11-4-6-12(14)7-5-11/h4-7,9-10,13H,2-3,8H2,1H3.
What are the key properties of 1-chloro-4-[1-(1-cyclopropylethoxy)-2-iodoethyl]benzene?
1-chloro-4-[1-(1-cyclopropylethoxy)-2-iodoethyl]benzene has a molecular weight of 350.63 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[1-(1-cyclopropylethoxy)-2-iodoethyl]benzene is sourced from PubChem (CID 165494505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).