6-(5-formyl-6-hydroxy-7-iodonaphthalen-2-yl)-2-hydroxy-3-iodonaphthalene-1-carbaldehyde

C22H12I2O4 — CID 176847886

IUPAC6-(5-formyl-6-hydroxy-7-iodonaphthalen-2-yl)-2-hydroxy-3-iodonaphthalene-1-carbaldehyde
SMILESO=Cc1c(O)c(I)cc2cc(-c3ccc4c(C=O)c(O)c(I)cc4c3)ccc12
InChIInChI=1S/C22H12I2O4/c23-19-7-13-5-11(1-3-15(13)17(9-25)21(19)27)12-2-4-16-14(6-12)8-20(24)22(28)18(16)10-26/h1-10,27-28H
InChIKeyDMINOSSKTUCHFB-UHFFFAOYSA-N
MW594.14 g/mol
LogP5.91
Rot. Bonds3

About 6-(5-formyl-6-hydroxy-7-iodonaphthalen-2-yl)-2-hydroxy-3-iodonaphthalene-1-carbaldehyde

6-(5-formyl-6-hydroxy-7-iodonaphthalen-2-yl)-2-hydroxy-3-iodonaphthalene-1-carbaldehyde (PubChem CID 176847886) has the molecular formula C22H12I2O4 and a molecular weight of 594.14 g/mol. Its IUPAC name is 6-(5-formyl-6-hydroxy-7-iodonaphthalen-2-yl)-2-hydroxy-3-iodonaphthalene-1-carbaldehyde.

Molecular Properties

Compound Name6-(5-formyl-6-hydroxy-7-iodonaphthalen-2-yl)-2-hydroxy-3-iodonaphthalene-1-carbaldehyde
PubChem CID176847886
Molecular FormulaC22H12I2O4
Molecular Weight594.14 g/mol
Exact Mass593.88
IUPAC Name6-(5-formyl-6-hydroxy-7-iodonaphthalen-2-yl)-2-hydroxy-3-iodonaphthalene-1-carbaldehyde
SMILESO=Cc1c(O)c(I)cc2cc(-c3ccc4c(C=O)c(O)c(I)cc4c3)ccc12
InChIInChI=1S/C22H12I2O4/c23-19-7-13-5-11(1-3-15(13)17(9-25)21(19)27)12-2-4-16-14(6-12)8-20(24)22(28)18(16)10-26/h1-10,27-28H
InChIKeyDMINOSSKTUCHFB-UHFFFAOYSA-N
XLogP5.91
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.14
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(5-formyl-6-hydroxy-7-iodonaphthalen-2-yl)-2-hydroxy-3-iodonaphthalene-1-carbaldehyde?
The IUPAC name of 6-(5-formyl-6-hydroxy-7-iodonaphthalen-2-yl)-2-hydroxy-3-iodonaphthalene-1-carbaldehyde (CID 176847886) is 6-(5-formyl-6-hydroxy-7-iodonaphthalen-2-yl)-2-hydroxy-3-iodonaphthalene-1-carbaldehyde.
What is the SMILES notation for 6-(5-formyl-6-hydroxy-7-iodonaphthalen-2-yl)-2-hydroxy-3-iodonaphthalene-1-carbaldehyde?
The canonical SMILES for 6-(5-formyl-6-hydroxy-7-iodonaphthalen-2-yl)-2-hydroxy-3-iodonaphthalene-1-carbaldehyde is O=Cc1c(O)c(I)cc2cc(-c3ccc4c(C=O)c(O)c(I)cc4c3)ccc12.
What is the InChIKey of 6-(5-formyl-6-hydroxy-7-iodonaphthalen-2-yl)-2-hydroxy-3-iodonaphthalene-1-carbaldehyde?
The InChIKey is DMINOSSKTUCHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12I2O4/c23-19-7-13-5-11(1-3-15(13)17(9-25)21(19)27)12-2-4-16-14(6-12)8-20(24)22(28)18(16)10-26/h1-10,27-28H.
What are the key properties of 6-(5-formyl-6-hydroxy-7-iodonaphthalen-2-yl)-2-hydroxy-3-iodonaphthalene-1-carbaldehyde?
6-(5-formyl-6-hydroxy-7-iodonaphthalen-2-yl)-2-hydroxy-3-iodonaphthalene-1-carbaldehyde has a molecular weight of 594.14 g/mol, XLogP of 5.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-formyl-6-hydroxy-7-iodonaphthalen-2-yl)-2-hydroxy-3-iodonaphthalene-1-carbaldehyde is sourced from PubChem (CID 176847886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).