2-[[1-(3-chlorophenyl)-2-iodoethoxy]methyl]oxane

C14H18ClIO2 — CID 114772647

IUPAC2-[[1-(3-chlorophenyl)-2-iodoethoxy]methyl]oxane
SMILESClc1cccc(C(CI)OCC2CCCCO2)c1
InChIInChI=1S/C14H18ClIO2/c15-12-5-3-4-11(8-12)14(9-16)18-10-13-6-1-2-7-17-13/h3-5,8,13-14H,1-2,6-7,9-10H2
InChIKeyAZEXCGYCBPHLLS-UHFFFAOYSA-N
MW380.65 g/mol
LogP4.40
Rot. Bonds5

About 2-[[1-(3-chlorophenyl)-2-iodoethoxy]methyl]oxane

2-[[1-(3-chlorophenyl)-2-iodoethoxy]methyl]oxane (PubChem CID 114772647) has the molecular formula C14H18ClIO2 and a molecular weight of 380.65 g/mol. Its IUPAC name is 2-[[1-(3-chlorophenyl)-2-iodoethoxy]methyl]oxane.

Molecular Properties

Compound Name2-[[1-(3-chlorophenyl)-2-iodoethoxy]methyl]oxane
PubChem CID114772647
Molecular FormulaC14H18ClIO2
Molecular Weight380.65 g/mol
Exact Mass380.00
IUPAC Name2-[[1-(3-chlorophenyl)-2-iodoethoxy]methyl]oxane
SMILESClc1cccc(C(CI)OCC2CCCCO2)c1
InChIInChI=1S/C14H18ClIO2/c15-12-5-3-4-11(8-12)14(9-16)18-10-13-6-1-2-7-17-13/h3-5,8,13-14H,1-2,6-7,9-10H2
InChIKeyAZEXCGYCBPHLLS-UHFFFAOYSA-N
XLogP4.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.65
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(4-chlorophenyl)-2-iodoethoxy]methyl]oxane
CID 114772676
1-chloro-3-(1-cyclopentyloxy-2-iodoethyl)benzene
CID 114772471
(1R)-1-(3-chlorophenyl)-N-(oxan-2-ylmethyl)ethanamine
CID 81372258
N-[2-(oxan-2-ylmethoxy)-2-phenylethyl]cyclopropanamine
CID 62107918
2-(3-chlorophenyl)-2-(cyclohexylmethoxy)ethanamine
CID 62383668
3-[1-(oxan-2-ylmethoxy)ethyl]aniline
CID 61262580
2-(4-chlorophenyl)-N-ethyl-2-(oxan-2-ylmethoxy)ethanamine
CID 62106135
1-(3-chlorophenyl)-2-(oxolan-2-ylmethoxy)propan-1-one
CID 43798313
2-(3-chlorophenyl)-3-(oxolan-2-yl)propan-1-amine
CID 79443640
1-chloro-3-[2-iodo-1-(2-methoxyethoxy)ethyl]benzene
CID 114773109
ethane;[(2S)-oxan-2-yl]methoxy-phenylmethanol
CID 143051501
2-methyl-N-[2-(oxan-2-ylmethoxy)-2-phenylethyl]propan-1-amine
CID 62445664

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chlorophenyl)-2-iodoethoxy]methyl]oxane?
The IUPAC name of 2-[[1-(3-chlorophenyl)-2-iodoethoxy]methyl]oxane (CID 114772647) is 2-[[1-(3-chlorophenyl)-2-iodoethoxy]methyl]oxane.
What is the SMILES notation for 2-[[1-(3-chlorophenyl)-2-iodoethoxy]methyl]oxane?
The canonical SMILES for 2-[[1-(3-chlorophenyl)-2-iodoethoxy]methyl]oxane is Clc1cccc(C(CI)OCC2CCCCO2)c1.
What is the InChIKey of 2-[[1-(3-chlorophenyl)-2-iodoethoxy]methyl]oxane?
The InChIKey is AZEXCGYCBPHLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClIO2/c15-12-5-3-4-11(8-12)14(9-16)18-10-13-6-1-2-7-17-13/h3-5,8,13-14H,1-2,6-7,9-10H2.
What are the key properties of 2-[[1-(3-chlorophenyl)-2-iodoethoxy]methyl]oxane?
2-[[1-(3-chlorophenyl)-2-iodoethoxy]methyl]oxane has a molecular weight of 380.65 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chlorophenyl)-2-iodoethoxy]methyl]oxane is sourced from PubChem (CID 114772647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).