[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)pentylideneamino] propanoate

C20H23NO6 — CID 142629355

IUPAC[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)pentylideneamino] propanoate
SMILESCCCCC(=NOC(=O)CC)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O
InChIInChI=1S/C20H23NO6/c1-5-7-8-13(21-27-17(24)6-2)12-11-16(25-3)18-14(22)9-10-15(23)19(18)20(12)26-4/h9-11H,5-8H2,1-4H3
InChIKeyATLZMAKCRBRWEC-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.49
Rot. Bonds8

About [1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)pentylideneamino] propanoate

[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)pentylideneamino] propanoate (PubChem CID 142629355) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is [1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)pentylideneamino] propanoate.

Molecular Properties

Compound Name[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)pentylideneamino] propanoate
PubChem CID142629355
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Name[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)pentylideneamino] propanoate
SMILESCCCCC(=NOC(=O)CC)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O
InChIInChI=1S/C20H23NO6/c1-5-7-8-13(21-27-17(24)6-2)12-11-16(25-3)18-14(22)9-10-15(23)19(18)20(12)26-4/h9-11H,5-8H2,1-4H3
InChIKeyATLZMAKCRBRWEC-UHFFFAOYSA-N
XLogP3.49
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-4-methylpentylidene]amino] propanoate
CID 142629327
6-[(E)-C-heptyl-N-hydroxycarbonimidoyl]-5,8-dimethoxynaphthalene-1,4-dione
CID 10594625
6-(C-hexyl-N-hydroxycarbonimidoyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 86206538
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-(C-ethyl-N-hydroxycarbonimidoyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 85240408
6-decanoyl-5,8-dimethoxynaphthalene-1,4-dione
CID 10809297
[1-(1,4,5,8-tetramethoxynaphthalen-2-yl)undecylideneamino] propanoate
CID 142629404
[1-(1,4,5,8-tetramethoxynaphthalen-2-yl)propylideneamino] decanoate
CID 142629384
1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)heptyl hexanoate
CID 11004512
6-(1-hydroxy-4-oxopentyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 14083913
6-[(E)-N-hydroxy-C-phenylcarbonimidoyl]-5,8-dimethoxynaphthalene-1,4-dione
CID 11209917

Frequently Asked Questions

What is the IUPAC name of [1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)pentylideneamino] propanoate?
The IUPAC name of [1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)pentylideneamino] propanoate (CID 142629355) is [1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)pentylideneamino] propanoate.
What is the SMILES notation for [1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)pentylideneamino] propanoate?
The canonical SMILES for [1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)pentylideneamino] propanoate is CCCCC(=NOC(=O)CC)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O.
What is the InChIKey of [1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)pentylideneamino] propanoate?
The InChIKey is ATLZMAKCRBRWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6/c1-5-7-8-13(21-27-17(24)6-2)12-11-16(25-3)18-14(22)9-10-15(23)19(18)20(12)26-4/h9-11H,5-8H2,1-4H3.
What are the key properties of [1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)pentylideneamino] propanoate?
[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)pentylideneamino] propanoate has a molecular weight of 373.41 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)pentylideneamino] propanoate is sourced from PubChem (CID 142629355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).