(4-tert-butylphenyl)-[2-methyl-4-[[4-[2-(oxan-2-yloxy)-2-oxoethoxy]phenyl]methoxy]phenyl]iodanium

C31H36IO5+ — CID 166512297

IUPAC(4-tert-butylphenyl)-[2-methyl-4-[[4-[2-(oxan-2-yloxy)-2-oxoethoxy]phenyl]methoxy]phenyl]iodanium
SMILESCc1cc(OCc2ccc(OCC(=O)OC3CCCCO3)cc2)ccc1[I+]c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H36IO5/c1-22-19-27(16-17-28(22)32-25-12-10-24(11-13-25)31(2,3)4)35-20-23-8-14-26(15-9-23)36-21-29(33)37-30-7-5-6-18-34-30/h8-17,19,30H,5-7,18,20-21H2,1-4H3/q+1
InChIKeySKDDUHNEHXBDJQ-UHFFFAOYSA-N
MW615.53 g/mol
LogP3.45
Rot. Bonds9

About (4-tert-butylphenyl)-[2-methyl-4-[[4-[2-(oxan-2-yloxy)-2-oxoethoxy]phenyl]methoxy]phenyl]iodanium

(4-tert-butylphenyl)-[2-methyl-4-[[4-[2-(oxan-2-yloxy)-2-oxoethoxy]phenyl]methoxy]phenyl]iodanium (PubChem CID 166512297) has the molecular formula C31H36IO5+ and a molecular weight of 615.53 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[2-methyl-4-[[4-[2-(oxan-2-yloxy)-2-oxoethoxy]phenyl]methoxy]phenyl]iodanium.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[2-methyl-4-[[4-[2-(oxan-2-yloxy)-2-oxoethoxy]phenyl]methoxy]phenyl]iodanium
PubChem CID166512297
Molecular FormulaC31H36IO5+
Molecular Weight615.53 g/mol
Exact Mass615.16
IUPAC Name(4-tert-butylphenyl)-[2-methyl-4-[[4-[2-(oxan-2-yloxy)-2-oxoethoxy]phenyl]methoxy]phenyl]iodanium
SMILESCc1cc(OCc2ccc(OCC(=O)OC3CCCCO3)cc2)ccc1[I+]c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H36IO5/c1-22-19-27(16-17-28(22)32-25-12-10-24(11-13-25)31(2,3)4)35-20-23-8-14-26(15-9-23)36-21-29(33)37-30-7-5-6-18-34-30/h8-17,19,30H,5-7,18,20-21H2,1-4H3/q+1
InChIKeySKDDUHNEHXBDJQ-UHFFFAOYSA-N
XLogP3.45
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.53
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-tert-butylphenyl)-[4-[[3,5-diiodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]-2-methylphenyl]iodanium
CID 169283583
4-[(4-tert-butylphenoxy)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 6914711
(4-tert-butylphenyl)-[4-[[3,5-diiodo-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]-2-methylphenyl]iodanium
CID 169283610
2-(4-phenylmethoxyphenoxy)oxane
CID 11076959
(4-tert-butylphenyl)-[4-(4-iodophenoxy)-2-methylphenyl]iodanium
CID 162496497
2-[4-[(4-tert-butylphenyl)methoxy]phenyl]acetic acid
CID 45398570
2-[4-[(4-tert-butylphenoxy)methyl]phenyl]acetic acid
CID 20985349
2-(4-tert-butylphenoxy)-N-[4-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 4957983
4-[(4-tert-butylphenoxy)methyl]-N-[2-(cyclopropanecarbonylamino)ethyl]benzamide
CID 112767636
2-[3-methoxy-3-(3-phenylmethoxyphenyl)butoxy]oxane
CID 54240973
ethyl 3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoate
CID 142646523
oxan-2-ylmethyl 2-(4-acetylphenoxy)acetate
CID 86976925

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[2-methyl-4-[[4-[2-(oxan-2-yloxy)-2-oxoethoxy]phenyl]methoxy]phenyl]iodanium?
The IUPAC name of (4-tert-butylphenyl)-[2-methyl-4-[[4-[2-(oxan-2-yloxy)-2-oxoethoxy]phenyl]methoxy]phenyl]iodanium (CID 166512297) is (4-tert-butylphenyl)-[2-methyl-4-[[4-[2-(oxan-2-yloxy)-2-oxoethoxy]phenyl]methoxy]phenyl]iodanium.
What is the SMILES notation for (4-tert-butylphenyl)-[2-methyl-4-[[4-[2-(oxan-2-yloxy)-2-oxoethoxy]phenyl]methoxy]phenyl]iodanium?
The canonical SMILES for (4-tert-butylphenyl)-[2-methyl-4-[[4-[2-(oxan-2-yloxy)-2-oxoethoxy]phenyl]methoxy]phenyl]iodanium is Cc1cc(OCc2ccc(OCC(=O)OC3CCCCO3)cc2)ccc1[I+]c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4-tert-butylphenyl)-[2-methyl-4-[[4-[2-(oxan-2-yloxy)-2-oxoethoxy]phenyl]methoxy]phenyl]iodanium?
The InChIKey is SKDDUHNEHXBDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36IO5/c1-22-19-27(16-17-28(22)32-25-12-10-24(11-13-25)31(2,3)4)35-20-23-8-14-26(15-9-23)36-21-29(33)37-30-7-5-6-18-34-30/h8-17,19,30H,5-7,18,20-21H2,1-4H3/q+1.
What are the key properties of (4-tert-butylphenyl)-[2-methyl-4-[[4-[2-(oxan-2-yloxy)-2-oxoethoxy]phenyl]methoxy]phenyl]iodanium?
(4-tert-butylphenyl)-[2-methyl-4-[[4-[2-(oxan-2-yloxy)-2-oxoethoxy]phenyl]methoxy]phenyl]iodanium has a molecular weight of 615.53 g/mol, XLogP of 3.45, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[2-methyl-4-[[4-[2-(oxan-2-yloxy)-2-oxoethoxy]phenyl]methoxy]phenyl]iodanium is sourced from PubChem (CID 166512297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).