(4-hydroxy-8-iodo-2,3-dimethoxynaphthalen-1-yl) 2,2-dimethylpropanoate

C17H19IO5 — CID 70443257

IUPAC(4-hydroxy-8-iodo-2,3-dimethoxynaphthalen-1-yl) 2,2-dimethylpropanoate
SMILESCOc1c(OC)c(OC(=O)C(C)(C)C)c2c(I)cccc2c1O
InChIInChI=1S/C17H19IO5/c1-17(2,3)16(20)23-13-11-9(7-6-8-10(11)18)12(19)14(21-4)15(13)22-5/h6-8,19H,1-5H3
InChIKeyVHYORZUMXGTNRW-UHFFFAOYSA-N
MW430.24 g/mol
LogP4.12
Rot. Bonds3

About (4-hydroxy-8-iodo-2,3-dimethoxynaphthalen-1-yl) 2,2-dimethylpropanoate

(4-hydroxy-8-iodo-2,3-dimethoxynaphthalen-1-yl) 2,2-dimethylpropanoate (PubChem CID 70443257) has the molecular formula C17H19IO5 and a molecular weight of 430.24 g/mol. Its IUPAC name is (4-hydroxy-8-iodo-2,3-dimethoxynaphthalen-1-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(4-hydroxy-8-iodo-2,3-dimethoxynaphthalen-1-yl) 2,2-dimethylpropanoate
PubChem CID70443257
Molecular FormulaC17H19IO5
Molecular Weight430.24 g/mol
Exact Mass430.03
IUPAC Name(4-hydroxy-8-iodo-2,3-dimethoxynaphthalen-1-yl) 2,2-dimethylpropanoate
SMILESCOc1c(OC)c(OC(=O)C(C)(C)C)c2c(I)cccc2c1O
InChIInChI=1S/C17H19IO5/c1-17(2,3)16(20)23-13-11-9(7-6-8-10(11)18)12(19)14(21-4)15(13)22-5/h6-8,19H,1-5H3
InChIKeyVHYORZUMXGTNRW-UHFFFAOYSA-N
XLogP4.12
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.24
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-8-iodo-2,3-dimethoxynaphthalen-1-yl) 2,2-dimethylpropanoate?
The IUPAC name of (4-hydroxy-8-iodo-2,3-dimethoxynaphthalen-1-yl) 2,2-dimethylpropanoate (CID 70443257) is (4-hydroxy-8-iodo-2,3-dimethoxynaphthalen-1-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (4-hydroxy-8-iodo-2,3-dimethoxynaphthalen-1-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (4-hydroxy-8-iodo-2,3-dimethoxynaphthalen-1-yl) 2,2-dimethylpropanoate is COc1c(OC)c(OC(=O)C(C)(C)C)c2c(I)cccc2c1O.
What is the InChIKey of (4-hydroxy-8-iodo-2,3-dimethoxynaphthalen-1-yl) 2,2-dimethylpropanoate?
The InChIKey is VHYORZUMXGTNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19IO5/c1-17(2,3)16(20)23-13-11-9(7-6-8-10(11)18)12(19)14(21-4)15(13)22-5/h6-8,19H,1-5H3.
What are the key properties of (4-hydroxy-8-iodo-2,3-dimethoxynaphthalen-1-yl) 2,2-dimethylpropanoate?
(4-hydroxy-8-iodo-2,3-dimethoxynaphthalen-1-yl) 2,2-dimethylpropanoate has a molecular weight of 430.24 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-8-iodo-2,3-dimethoxynaphthalen-1-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 70443257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).