bis[3-acetyl-2,4-bis(phenylmethoxy)phenyl]iodanium

C44H38IO6+ — CID 23031244

IUPACbis[3-acetyl-2,4-bis(phenylmethoxy)phenyl]iodanium
SMILESCC(=O)c1c(OCc2ccccc2)ccc([I+]c2ccc(OCc3ccccc3)c(C(C)=O)c2OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C44H38IO6/c1-31(46)41-39(48-27-33-15-7-3-8-16-33)25-23-37(43(41)50-29-35-19-11-5-12-20-35)45-38-24-26-40(49-28-34-17-9-4-10-18-34)42(32(2)47)44(38)51-30-36-21-13-6-14-22-36/h3-26H,27-30H2,1-2H3/q+1
InChIKeyFLHCOFAFBPXWTJ-UHFFFAOYSA-N
MW789.69 g/mol
LogP6.54
Rot. Bonds16

About bis[3-acetyl-2,4-bis(phenylmethoxy)phenyl]iodanium

bis[3-acetyl-2,4-bis(phenylmethoxy)phenyl]iodanium (PubChem CID 23031244) has the molecular formula C44H38IO6+ and a molecular weight of 789.69 g/mol. Its IUPAC name is bis[3-acetyl-2,4-bis(phenylmethoxy)phenyl]iodanium.

Molecular Properties

Compound Namebis[3-acetyl-2,4-bis(phenylmethoxy)phenyl]iodanium
PubChem CID23031244
Molecular FormulaC44H38IO6+
Molecular Weight789.69 g/mol
Exact Mass789.17
IUPAC Namebis[3-acetyl-2,4-bis(phenylmethoxy)phenyl]iodanium
SMILESCC(=O)c1c(OCc2ccccc2)ccc([I+]c2ccc(OCc3ccccc3)c(C(C)=O)c2OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C44H38IO6/c1-31(46)41-39(48-27-33-15-7-3-8-16-33)25-23-37(43(41)50-29-35-19-11-5-12-20-35)45-38-24-26-40(49-28-34-17-9-4-10-18-34)42(32(2)47)44(38)51-30-36-21-13-6-14-22-36/h3-26H,27-30H2,1-2H3/q+1
InChIKeyFLHCOFAFBPXWTJ-UHFFFAOYSA-N
XLogP6.54
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.69
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3,6-trimethoxy-4-phenylmethoxyphenyl)ethanone
CID 139365460
3-acetyl-4,6-bis(methoxymethoxy)-2-phenylmethoxybenzaldehyde
CID 146193205
methyl 6-acetyl-2-methoxy-3-phenylmethoxybenzoate
CID 91864043
1-[3-[4-(dibenzylamino)-2,6-dimethylphenoxy]-2-methoxy-6-phenylmethoxyphenyl]ethanone
CID 139998717
6-acetyl-2-fluoro-3-phenylmethoxybenzoic acid
CID 91863726
CID 6334341
CID 6334341
ethyl 3-acetyl-2-bromo-6-phenylmethoxybenzoate
CID 91863483
ethyl 2-methyl-6-phenylmethoxybenzoate
CID 67461909
2-acetyl-3-phenylmethoxy-1H-pyridin-4-one
CID 145314511
1-(2-fluoro-6-hydroxy-4-phenylmethoxyphenyl)ethanone
CID 91863185
1-(5-bromo-3-fluoro-2-methyl-6-phenylmethoxyphenyl)ethanone
CID 91197149
(Z)-3-phenyl-1-(2-phenylmethoxynaphthalen-1-yl)prop-2-en-1-one
CID 92908965

Frequently Asked Questions

What is the IUPAC name of bis[3-acetyl-2,4-bis(phenylmethoxy)phenyl]iodanium?
The IUPAC name of bis[3-acetyl-2,4-bis(phenylmethoxy)phenyl]iodanium (CID 23031244) is bis[3-acetyl-2,4-bis(phenylmethoxy)phenyl]iodanium.
What is the SMILES notation for bis[3-acetyl-2,4-bis(phenylmethoxy)phenyl]iodanium?
The canonical SMILES for bis[3-acetyl-2,4-bis(phenylmethoxy)phenyl]iodanium is CC(=O)c1c(OCc2ccccc2)ccc([I+]c2ccc(OCc3ccccc3)c(C(C)=O)c2OCc2ccccc2)c1OCc1ccccc1.
What is the InChIKey of bis[3-acetyl-2,4-bis(phenylmethoxy)phenyl]iodanium?
The InChIKey is FLHCOFAFBPXWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38IO6/c1-31(46)41-39(48-27-33-15-7-3-8-16-33)25-23-37(43(41)50-29-35-19-11-5-12-20-35)45-38-24-26-40(49-28-34-17-9-4-10-18-34)42(32(2)47)44(38)51-30-36-21-13-6-14-22-36/h3-26H,27-30H2,1-2H3/q+1.
What are the key properties of bis[3-acetyl-2,4-bis(phenylmethoxy)phenyl]iodanium?
bis[3-acetyl-2,4-bis(phenylmethoxy)phenyl]iodanium has a molecular weight of 789.69 g/mol, XLogP of 6.54, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-acetyl-2,4-bis(phenylmethoxy)phenyl]iodanium is sourced from PubChem (CID 23031244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).