1,4-bis[2-(ethoxymethoxy)-3-iodophenyl]butane-2,3-diol

C22H28I2O6 — CID 172834357

IUPAC1,4-bis[2-(ethoxymethoxy)-3-iodophenyl]butane-2,3-diol
SMILESCCOCOc1c(I)cccc1CC(O)C(O)Cc1cccc(I)c1OCOCC
InChIInChI=1S/C22H28I2O6/c1-3-27-13-29-21-15(7-5-9-17(21)23)11-19(25)20(26)12-16-8-6-10-18(24)22(16)30-14-28-4-2/h5-10,19-20,25-26H,3-4,11-14H2,1-2H3
InChIKeyVYIGIMQJFRKZMP-UHFFFAOYSA-N
MW642.27 g/mol
LogP4.15
Rot. Bonds13

About 1,4-bis[2-(ethoxymethoxy)-3-iodophenyl]butane-2,3-diol

1,4-bis[2-(ethoxymethoxy)-3-iodophenyl]butane-2,3-diol (PubChem CID 172834357) has the molecular formula C22H28I2O6 and a molecular weight of 642.27 g/mol. Its IUPAC name is 1,4-bis[2-(ethoxymethoxy)-3-iodophenyl]butane-2,3-diol.

Molecular Properties

Compound Name1,4-bis[2-(ethoxymethoxy)-3-iodophenyl]butane-2,3-diol
PubChem CID172834357
Molecular FormulaC22H28I2O6
Molecular Weight642.27 g/mol
Exact Mass642.00
IUPAC Name1,4-bis[2-(ethoxymethoxy)-3-iodophenyl]butane-2,3-diol
SMILESCCOCOc1c(I)cccc1CC(O)C(O)Cc1cccc(I)c1OCOCC
InChIInChI=1S/C22H28I2O6/c1-3-27-13-29-21-15(7-5-9-17(21)23)11-19(25)20(26)12-16-8-6-10-18(24)22(16)30-14-28-4-2/h5-10,19-20,25-26H,3-4,11-14H2,1-2H3
InChIKeyVYIGIMQJFRKZMP-UHFFFAOYSA-N
XLogP4.15
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.27
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(ethoxymethoxy)-3-(2-methylpropyl)phenol
CID 11345115
2-ethoxy-1,3-diiodobenzene
CID 165359155
[2-(ethoxymethoxy)-3,5-diiodophenyl]methanol
CID 166021552
1-bromo-3-[4-[3-bromo-2-(ethoxymethoxy)phenyl]butyl]-2-(ethoxymethoxy)benzene
CID 164911940
N-[[3-bromo-2-(ethoxymethoxy)phenyl]methyl]propan-2-amine
CID 65369454
N-[[2-(ethoxymethoxy)-3-methylphenyl]methyl]cyclopropanamine
CID 112610024
2-(ethoxymethoxy)-3-[3-(ethoxymethoxy)-4-formyl-5-iodonaphthalen-2-yl]-8-methylnaphthalene-1-carbaldehyde
CID 176847885
2-[2-(ethoxymethoxy)-3-[(2R,3R)-4-[2-(ethoxymethoxy)-3-(2,4,6-trimethylphenyl)phenyl]-2,3-bis(2-methylprop-2-enoxy)butyl]phenyl]-1,3,5-trimethylbenzene
CID 164911900
(2-ethyl-6-iodophenyl)methanediol
CID 156529935
1-iodo-3-[3-iodo-2-(methoxymethoxy)phenyl]-2-(methoxymethoxy)benzene
CID 139094627
N-[[2-(ethoxymethoxy)-3-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 65369404
3-(ethoxymethoxy)-4-iodonaphthalene-2-carboxylic acid
CID 176641560

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[2-(ethoxymethoxy)-3-iodophenyl]butane-2,3-diol?
The IUPAC name of 1,4-bis[2-(ethoxymethoxy)-3-iodophenyl]butane-2,3-diol (CID 172834357) is 1,4-bis[2-(ethoxymethoxy)-3-iodophenyl]butane-2,3-diol.
What is the SMILES notation for 1,4-bis[2-(ethoxymethoxy)-3-iodophenyl]butane-2,3-diol?
The canonical SMILES for 1,4-bis[2-(ethoxymethoxy)-3-iodophenyl]butane-2,3-diol is CCOCOc1c(I)cccc1CC(O)C(O)Cc1cccc(I)c1OCOCC.
What is the InChIKey of 1,4-bis[2-(ethoxymethoxy)-3-iodophenyl]butane-2,3-diol?
The InChIKey is VYIGIMQJFRKZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28I2O6/c1-3-27-13-29-21-15(7-5-9-17(21)23)11-19(25)20(26)12-16-8-6-10-18(24)22(16)30-14-28-4-2/h5-10,19-20,25-26H,3-4,11-14H2,1-2H3.
What are the key properties of 1,4-bis[2-(ethoxymethoxy)-3-iodophenyl]butane-2,3-diol?
1,4-bis[2-(ethoxymethoxy)-3-iodophenyl]butane-2,3-diol has a molecular weight of 642.27 g/mol, XLogP of 4.15, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[2-(ethoxymethoxy)-3-iodophenyl]butane-2,3-diol is sourced from PubChem (CID 172834357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).