3-[[4-[1,1-bis[3,5-diiodo-4-[(3-methyloxetan-3-yl)methoxy]phenyl]ethyl]-2-iodophenoxy]methyl]-3-methyloxetane

C35H37I5O6 — CID 176676168

IUPAC3-[[4-[1,1-bis[3,5-diiodo-4-[(3-methyloxetan-3-yl)methoxy]phenyl]ethyl]-2-iodophenoxy]methyl]-3-methyloxetane
SMILESCC1(COc2ccc(C(C)(c3cc(I)c(OCC4(C)COC4)c(I)c3)c3cc(I)c(OCC4(C)COC4)c(I)c3)cc2I)COC1
InChIInChI=1S/C35H37I5O6/c1-32(12-41-13-32)18-44-29-6-5-21(7-24(29)36)35(4,22-8-25(37)30(26(38)9-22)45-19-33(2)14-42-15-33)23-10-27(39)31(28(40)11-23)46-20-34(3)16-43-17-34/h5-11H,12-20H2,1-4H3
InChIKeyWWHWFAYMJKNCJK-UHFFFAOYSA-N
MW1188.19 g/mol
LogP9.31
Rot. Bonds12

About 3-[[4-[1,1-bis[3,5-diiodo-4-[(3-methyloxetan-3-yl)methoxy]phenyl]ethyl]-2-iodophenoxy]methyl]-3-methyloxetane

3-[[4-[1,1-bis[3,5-diiodo-4-[(3-methyloxetan-3-yl)methoxy]phenyl]ethyl]-2-iodophenoxy]methyl]-3-methyloxetane (PubChem CID 176676168) has the molecular formula C35H37I5O6 and a molecular weight of 1188.19 g/mol. Its IUPAC name is 3-[[4-[1,1-bis[3,5-diiodo-4-[(3-methyloxetan-3-yl)methoxy]phenyl]ethyl]-2-iodophenoxy]methyl]-3-methyloxetane.

Molecular Properties

Compound Name3-[[4-[1,1-bis[3,5-diiodo-4-[(3-methyloxetan-3-yl)methoxy]phenyl]ethyl]-2-iodophenoxy]methyl]-3-methyloxetane
PubChem CID176676168
Molecular FormulaC35H37I5O6
Molecular Weight1188.19 g/mol
Exact Mass1187.78
IUPAC Name3-[[4-[1,1-bis[3,5-diiodo-4-[(3-methyloxetan-3-yl)methoxy]phenyl]ethyl]-2-iodophenoxy]methyl]-3-methyloxetane
SMILESCC1(COc2ccc(C(C)(c3cc(I)c(OCC4(C)COC4)c(I)c3)c3cc(I)c(OCC4(C)COC4)c(I)c3)cc2I)COC1
InChIInChI=1S/C35H37I5O6/c1-32(12-41-13-32)18-44-29-6-5-21(7-24(29)36)35(4,22-8-25(37)30(26(38)9-22)45-19-33(2)14-42-15-33)23-10-27(39)31(28(40)11-23)46-20-34(3)16-43-17-34/h5-11H,12-20H2,1-4H3
InChIKeyWWHWFAYMJKNCJK-UHFFFAOYSA-N
XLogP9.31
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001188.19
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[1,1-bis[4-[(3-methyloxetan-3-yl)methoxy]phenyl]ethyl]phenoxy]methyl]-3-methyloxetane
CID 101196540
2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]propan-2-ol
CID 84699476
3-amino-4-[(3-methyloxetan-3-yl)methoxy]benzoic acid
CID 84699964
3-[[4-tert-butyl-2-[(3-ethyloxetan-3-yl)methoxy]phenoxy]methyl]-3-ethyloxetane
CID 139899126
2-[(3-methyloxetan-3-yl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 131744711
1-ethoxy-4-[1-[2-(4-ethoxy-3-iodophenyl)-2-methylpropoxy]-2-methylpropan-2-yl]-2-iodobenzene
CID 56618699
2-[3-bromo-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-N-methylethanamine
CID 117499926
4-[1-[3,5-diiodo-4-[2-(oxiran-2-yl)ethoxy]phenyl]-1-(4-ethoxy-3,5-diiodophenyl)ethyl]-2,6-diiodophenol;oxirane
CID 176676194
1-[2-[(3-methyloxetan-3-yl)methoxy]phenyl]ethanone
CID 84685677
4-[1-[3,5-diiodo-4-[2-(oxiran-2-yl)ethoxy]phenyl]-1-(4-ethoxy-3,5-diiodophenyl)ethyl]-2,6-diiodophenol
CID 176676195
[3-[(3-methyloxetan-3-yl)methoxy]-4-[4-[(3-methyloxetan-3-yl)methoxy]benzoyl]oxyphenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate
CID 129197744
3-[[4-[1,1-bis[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]ethyl]phenoxy]methyl]-3-ethyloxetane
CID 59386218

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1,1-bis[3,5-diiodo-4-[(3-methyloxetan-3-yl)methoxy]phenyl]ethyl]-2-iodophenoxy]methyl]-3-methyloxetane?
The IUPAC name of 3-[[4-[1,1-bis[3,5-diiodo-4-[(3-methyloxetan-3-yl)methoxy]phenyl]ethyl]-2-iodophenoxy]methyl]-3-methyloxetane (CID 176676168) is 3-[[4-[1,1-bis[3,5-diiodo-4-[(3-methyloxetan-3-yl)methoxy]phenyl]ethyl]-2-iodophenoxy]methyl]-3-methyloxetane.
What is the SMILES notation for 3-[[4-[1,1-bis[3,5-diiodo-4-[(3-methyloxetan-3-yl)methoxy]phenyl]ethyl]-2-iodophenoxy]methyl]-3-methyloxetane?
The canonical SMILES for 3-[[4-[1,1-bis[3,5-diiodo-4-[(3-methyloxetan-3-yl)methoxy]phenyl]ethyl]-2-iodophenoxy]methyl]-3-methyloxetane is CC1(COc2ccc(C(C)(c3cc(I)c(OCC4(C)COC4)c(I)c3)c3cc(I)c(OCC4(C)COC4)c(I)c3)cc2I)COC1.
What is the InChIKey of 3-[[4-[1,1-bis[3,5-diiodo-4-[(3-methyloxetan-3-yl)methoxy]phenyl]ethyl]-2-iodophenoxy]methyl]-3-methyloxetane?
The InChIKey is WWHWFAYMJKNCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37I5O6/c1-32(12-41-13-32)18-44-29-6-5-21(7-24(29)36)35(4,22-8-25(37)30(26(38)9-22)45-19-33(2)14-42-15-33)23-10-27(39)31(28(40)11-23)46-20-34(3)16-43-17-34/h5-11H,12-20H2,1-4H3.
What are the key properties of 3-[[4-[1,1-bis[3,5-diiodo-4-[(3-methyloxetan-3-yl)methoxy]phenyl]ethyl]-2-iodophenoxy]methyl]-3-methyloxetane?
3-[[4-[1,1-bis[3,5-diiodo-4-[(3-methyloxetan-3-yl)methoxy]phenyl]ethyl]-2-iodophenoxy]methyl]-3-methyloxetane has a molecular weight of 1188.19 g/mol, XLogP of 9.31, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1,1-bis[3,5-diiodo-4-[(3-methyloxetan-3-yl)methoxy]phenyl]ethyl]-2-iodophenoxy]methyl]-3-methyloxetane is sourced from PubChem (CID 176676168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).