[2-(ethoxymethoxy)-3-[3-(ethoxymethoxy)-4-(hydroxymethyl)-7-iodonaphthalen-2-yl]-6-iodonaphthalen-1-yl]methanol

C28H28I2O6 — CID 176847878

IUPAC[2-(ethoxymethoxy)-3-[3-(ethoxymethoxy)-4-(hydroxymethyl)-7-iodonaphthalen-2-yl]-6-iodonaphthalen-1-yl]methanol
SMILESCCOCOc1c(-c2cc3cc(I)ccc3c(CO)c2OCOCC)cc2cc(I)ccc2c1CO
InChIInChI=1S/C28H28I2O6/c1-3-33-15-35-27-23(11-17-9-19(29)5-7-21(17)25(27)13-31)24-12-18-10-20(30)6-8-22(18)26(14-32)28(24)36-16-34-4-2/h5-12,31-32H,3-4,13-16H2,1-2H3
InChIKeyKEHQLLCFNNLUGE-UHFFFAOYSA-N
MW714.33 g/mol
LogP6.60
Rot. Bonds11

About [2-(ethoxymethoxy)-3-[3-(ethoxymethoxy)-4-(hydroxymethyl)-7-iodonaphthalen-2-yl]-6-iodonaphthalen-1-yl]methanol

[2-(ethoxymethoxy)-3-[3-(ethoxymethoxy)-4-(hydroxymethyl)-7-iodonaphthalen-2-yl]-6-iodonaphthalen-1-yl]methanol (PubChem CID 176847878) has the molecular formula C28H28I2O6 and a molecular weight of 714.33 g/mol. Its IUPAC name is [2-(ethoxymethoxy)-3-[3-(ethoxymethoxy)-4-(hydroxymethyl)-7-iodonaphthalen-2-yl]-6-iodonaphthalen-1-yl]methanol.

Molecular Properties

Compound Name[2-(ethoxymethoxy)-3-[3-(ethoxymethoxy)-4-(hydroxymethyl)-7-iodonaphthalen-2-yl]-6-iodonaphthalen-1-yl]methanol
PubChem CID176847878
Molecular FormulaC28H28I2O6
Molecular Weight714.33 g/mol
Exact Mass714.00
IUPAC Name[2-(ethoxymethoxy)-3-[3-(ethoxymethoxy)-4-(hydroxymethyl)-7-iodonaphthalen-2-yl]-6-iodonaphthalen-1-yl]methanol
SMILESCCOCOc1c(-c2cc3cc(I)ccc3c(CO)c2OCOCC)cc2cc(I)ccc2c1CO
InChIInChI=1S/C28H28I2O6/c1-3-33-15-35-27-23(11-17-9-19(29)5-7-21(17)25(27)13-31)24-12-18-10-20(30)6-8-22(18)26(14-32)28(24)36-16-34-4-2/h5-12,31-32H,3-4,13-16H2,1-2H3
InChIKeyKEHQLLCFNNLUGE-UHFFFAOYSA-N
XLogP6.60
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.33
LogP ≤ 56.60
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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Frequently Asked Questions

What is the IUPAC name of [2-(ethoxymethoxy)-3-[3-(ethoxymethoxy)-4-(hydroxymethyl)-7-iodonaphthalen-2-yl]-6-iodonaphthalen-1-yl]methanol?
The IUPAC name of [2-(ethoxymethoxy)-3-[3-(ethoxymethoxy)-4-(hydroxymethyl)-7-iodonaphthalen-2-yl]-6-iodonaphthalen-1-yl]methanol (CID 176847878) is [2-(ethoxymethoxy)-3-[3-(ethoxymethoxy)-4-(hydroxymethyl)-7-iodonaphthalen-2-yl]-6-iodonaphthalen-1-yl]methanol.
What is the SMILES notation for [2-(ethoxymethoxy)-3-[3-(ethoxymethoxy)-4-(hydroxymethyl)-7-iodonaphthalen-2-yl]-6-iodonaphthalen-1-yl]methanol?
The canonical SMILES for [2-(ethoxymethoxy)-3-[3-(ethoxymethoxy)-4-(hydroxymethyl)-7-iodonaphthalen-2-yl]-6-iodonaphthalen-1-yl]methanol is CCOCOc1c(-c2cc3cc(I)ccc3c(CO)c2OCOCC)cc2cc(I)ccc2c1CO.
What is the InChIKey of [2-(ethoxymethoxy)-3-[3-(ethoxymethoxy)-4-(hydroxymethyl)-7-iodonaphthalen-2-yl]-6-iodonaphthalen-1-yl]methanol?
The InChIKey is KEHQLLCFNNLUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28I2O6/c1-3-33-15-35-27-23(11-17-9-19(29)5-7-21(17)25(27)13-31)24-12-18-10-20(30)6-8-22(18)26(14-32)28(24)36-16-34-4-2/h5-12,31-32H,3-4,13-16H2,1-2H3.
What are the key properties of [2-(ethoxymethoxy)-3-[3-(ethoxymethoxy)-4-(hydroxymethyl)-7-iodonaphthalen-2-yl]-6-iodonaphthalen-1-yl]methanol?
[2-(ethoxymethoxy)-3-[3-(ethoxymethoxy)-4-(hydroxymethyl)-7-iodonaphthalen-2-yl]-6-iodonaphthalen-1-yl]methanol has a molecular weight of 714.33 g/mol, XLogP of 6.60, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxymethoxy)-3-[3-(ethoxymethoxy)-4-(hydroxymethyl)-7-iodonaphthalen-2-yl]-6-iodonaphthalen-1-yl]methanol is sourced from PubChem (CID 176847878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).