7-(ethoxymethoxy)-6-iodo-2,5-dimethoxynaphthalene-1,4-dione

C15H15IO6 — CID 71713821

IUPAC7-(ethoxymethoxy)-6-iodo-2,5-dimethoxynaphthalene-1,4-dione
SMILESCCOCOc1cc2c(c(OC)c1I)C(=O)C=C(OC)C2=O
InChIInChI=1S/C15H15IO6/c1-4-21-7-22-10-5-8-12(15(20-3)13(10)16)9(17)6-11(19-2)14(8)18/h5-6H,4,7H2,1-3H3
InChIKeyRZWUGYYBDXTADK-UHFFFAOYSA-N
MW418.18 g/mol
LogP2.58
Rot. Bonds6

About 7-(ethoxymethoxy)-6-iodo-2,5-dimethoxynaphthalene-1,4-dione

7-(ethoxymethoxy)-6-iodo-2,5-dimethoxynaphthalene-1,4-dione (PubChem CID 71713821) has the molecular formula C15H15IO6 and a molecular weight of 418.18 g/mol. Its IUPAC name is 7-(ethoxymethoxy)-6-iodo-2,5-dimethoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name7-(ethoxymethoxy)-6-iodo-2,5-dimethoxynaphthalene-1,4-dione
PubChem CID71713821
Molecular FormulaC15H15IO6
Molecular Weight418.18 g/mol
Exact Mass417.99
IUPAC Name7-(ethoxymethoxy)-6-iodo-2,5-dimethoxynaphthalene-1,4-dione
SMILESCCOCOc1cc2c(c(OC)c1I)C(=O)C=C(OC)C2=O
InChIInChI=1S/C15H15IO6/c1-4-21-7-22-10-5-8-12(15(20-3)13(10)16)9(17)6-11(19-2)14(8)18/h5-6H,4,7H2,1-3H3
InChIKeyRZWUGYYBDXTADK-UHFFFAOYSA-N
XLogP2.58
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.18
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'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

6-ethyl-5-hydroxy-2,7-dimethoxynaphthalene-1,4-dione
CID 15061180
5,7-dichloro-2-methoxynaphthalene-1,4-dione
CID 15029633
1-(ethoxymethoxy)-2-iodo-3,5-dimethylbenzene
CID 155284614
5,6-bis(ethoxymethoxy)-2,3-dihydroinden-1-one
CID 118339181
6,7-dihydroxy-2-methoxy-5-methylnaphthalene-1,4-dione
CID 146684220
2,7,8-trimethoxynaphthalene-1,4-dione
CID 71387360
4,5-dihydroxy-3-[1-(1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)ethyl]-6-(1-hydroxyethyl)-7-methoxynaphthalene-1,2-dione
CID 170989302
7-(hydroxymethyl)-2-methoxynaphthalene-1,4-dione
CID 168745639
2-(ethoxymethoxy)-4-methoxybenzaldehyde
CID 65369635
2-methoxy-6-(3,4,5-trimethoxyphenyl)phenalen-1-one
CID 166453589
7-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-6-(1-hydroxyhexyl)-2,5-dimethoxynaphthalene-1,4-dione
CID 11989880
[4-(ethoxymethoxy)-3-methoxyphenyl]methanamine
CID 65364711

Frequently Asked Questions

What is the IUPAC name of 7-(ethoxymethoxy)-6-iodo-2,5-dimethoxynaphthalene-1,4-dione?
The IUPAC name of 7-(ethoxymethoxy)-6-iodo-2,5-dimethoxynaphthalene-1,4-dione (CID 71713821) is 7-(ethoxymethoxy)-6-iodo-2,5-dimethoxynaphthalene-1,4-dione.
What is the SMILES notation for 7-(ethoxymethoxy)-6-iodo-2,5-dimethoxynaphthalene-1,4-dione?
The canonical SMILES for 7-(ethoxymethoxy)-6-iodo-2,5-dimethoxynaphthalene-1,4-dione is CCOCOc1cc2c(c(OC)c1I)C(=O)C=C(OC)C2=O.
What is the InChIKey of 7-(ethoxymethoxy)-6-iodo-2,5-dimethoxynaphthalene-1,4-dione?
The InChIKey is RZWUGYYBDXTADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IO6/c1-4-21-7-22-10-5-8-12(15(20-3)13(10)16)9(17)6-11(19-2)14(8)18/h5-6H,4,7H2,1-3H3.
What are the key properties of 7-(ethoxymethoxy)-6-iodo-2,5-dimethoxynaphthalene-1,4-dione?
7-(ethoxymethoxy)-6-iodo-2,5-dimethoxynaphthalene-1,4-dione has a molecular weight of 418.18 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(ethoxymethoxy)-6-iodo-2,5-dimethoxynaphthalene-1,4-dione is sourced from PubChem (CID 71713821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).