6-[(E)-heptoxyiminomethyl]-5,8-dimethoxynaphthalene-1,4-dione

C20H25NO5 — CID 12043295

IUPAC6-[(E)-heptoxyiminomethyl]-5,8-dimethoxynaphthalene-1,4-dione
SMILESCCCCCCCO/N=C/c1cc(OC)c2c(c1OC)C(=O)C=CC2=O
InChIInChI=1S/C20H25NO5/c1-4-5-6-7-8-11-26-21-13-14-12-17(24-2)18-15(22)9-10-16(23)19(18)20(14)25-3/h9-10,12-13H,4-8,11H2,1-3H3/b21-13+
InChIKeyDJNPLFGTGJIWQZ-FYJGNVAPSA-N
MW359.42 g/mol
LogP3.96
Rot. Bonds10

About 6-[(E)-heptoxyiminomethyl]-5,8-dimethoxynaphthalene-1,4-dione

6-[(E)-heptoxyiminomethyl]-5,8-dimethoxynaphthalene-1,4-dione (PubChem CID 12043295) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is 6-[(E)-heptoxyiminomethyl]-5,8-dimethoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name6-[(E)-heptoxyiminomethyl]-5,8-dimethoxynaphthalene-1,4-dione
PubChem CID12043295
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name6-[(E)-heptoxyiminomethyl]-5,8-dimethoxynaphthalene-1,4-dione
SMILESCCCCCCCO/N=C/c1cc(OC)c2c(c1OC)C(=O)C=CC2=O
InChIInChI=1S/C20H25NO5/c1-4-5-6-7-8-11-26-21-13-14-12-17(24-2)18-15(22)9-10-16(23)19(18)20(14)25-3/h9-10,12-13H,4-8,11H2,1-3H3/b21-13+
InChIKeyDJNPLFGTGJIWQZ-FYJGNVAPSA-N
XLogP3.96
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.96
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5,8-dimethoxy-6-[(Z)-C-nonyl-N-propoxycarbonimidoyl]naphthalene-1,4-dione
CID 177424672
6-[(E)-C-decyl-N-propoxycarbonimidoyl]-5,8-dimethoxynaphthalene-1,4-dione
CID 10551239
6-decanoyl-5,8-dimethoxynaphthalene-1,4-dione
CID 10809297
6-(C-hexyl-N-hydroxycarbonimidoyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 86206538
6-[(E)-C-heptyl-N-hydroxycarbonimidoyl]-5,8-dimethoxynaphthalene-1,4-dione
CID 10594625
1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)heptyl hexanoate
CID 11004512
6-(1-hexadecylsulfanyl-4-methylpent-3-enyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 152550705
[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)pentylideneamino] propanoate
CID 142629355
6-(C-ethyl-N-hydroxycarbonimidoyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 85240408
(E)-N-octoxy-1-phenylmethanimine
CID 25012804
N-[(2,4,5-trimethoxyphenyl)methylideneamino]octanamide
CID 4657940
2,7-dimethoxy-3,6,10,11-tetrapentoxytriphenylene
CID 10054806

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-heptoxyiminomethyl]-5,8-dimethoxynaphthalene-1,4-dione?
The IUPAC name of 6-[(E)-heptoxyiminomethyl]-5,8-dimethoxynaphthalene-1,4-dione (CID 12043295) is 6-[(E)-heptoxyiminomethyl]-5,8-dimethoxynaphthalene-1,4-dione.
What is the SMILES notation for 6-[(E)-heptoxyiminomethyl]-5,8-dimethoxynaphthalene-1,4-dione?
The canonical SMILES for 6-[(E)-heptoxyiminomethyl]-5,8-dimethoxynaphthalene-1,4-dione is CCCCCCCO/N=C/c1cc(OC)c2c(c1OC)C(=O)C=CC2=O.
What is the InChIKey of 6-[(E)-heptoxyiminomethyl]-5,8-dimethoxynaphthalene-1,4-dione?
The InChIKey is DJNPLFGTGJIWQZ-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H25NO5/c1-4-5-6-7-8-11-26-21-13-14-12-17(24-2)18-15(22)9-10-16(23)19(18)20(14)25-3/h9-10,12-13H,4-8,11H2,1-3H3/b21-13+.
What are the key properties of 6-[(E)-heptoxyiminomethyl]-5,8-dimethoxynaphthalene-1,4-dione?
6-[(E)-heptoxyiminomethyl]-5,8-dimethoxynaphthalene-1,4-dione has a molecular weight of 359.42 g/mol, XLogP of 3.96, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-heptoxyiminomethyl]-5,8-dimethoxynaphthalene-1,4-dione is sourced from PubChem (CID 12043295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).