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

C21H25NO6 — CID 142629327

IUPAC[[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-4-methylpentylidene]amino] propanoate
SMILESCCC(=O)ON=C(CCC(C)C)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O
InChIInChI=1S/C21H25NO6/c1-6-18(25)28-22-14(8-7-12(2)3)13-11-17(26-4)19-15(23)9-10-16(24)20(19)21(13)27-5/h9-12H,6-8H2,1-5H3
InChIKeyLRWYXSXJPLMJMM-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.73
Rot. Bonds8

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

[[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-4-methylpentylidene]amino] propanoate (PubChem CID 142629327) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is [[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-4-methylpentylidene]amino] propanoate.

Molecular Properties

Compound Name[[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-4-methylpentylidene]amino] propanoate
PubChem CID142629327
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name[[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-4-methylpentylidene]amino] propanoate
SMILESCCC(=O)ON=C(CCC(C)C)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O
InChIInChI=1S/C21H25NO6/c1-6-18(25)28-22-14(8-7-12(2)3)13-11-17(26-4)19-15(23)9-10-16(24)20(19)21(13)27-5/h9-12H,6-8H2,1-5H3
InChIKeyLRWYXSXJPLMJMM-UHFFFAOYSA-N
XLogP3.73
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.73
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)pentylideneamino] propanoate
CID 142629355
6-(C-ethyl-N-hydroxycarbonimidoyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 85240408
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-decanoyl-5,8-dimethoxynaphthalene-1,4-dione
CID 10809297
[1-(1,4,5,8-tetramethoxynaphthalen-2-yl)undecylideneamino] propanoate
CID 142629404
6-(1-azido-4-methylpentyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 86205895
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
[1-(1,4,5,8-tetramethoxynaphthalen-2-yl)propylideneamino] decanoate
CID 142629384

Frequently Asked Questions

What is the IUPAC name of [[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-4-methylpentylidene]amino] propanoate?
The IUPAC name of [[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-4-methylpentylidene]amino] propanoate (CID 142629327) is [[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-4-methylpentylidene]amino] propanoate.
What is the SMILES notation for [[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-4-methylpentylidene]amino] propanoate?
The canonical SMILES for [[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-4-methylpentylidene]amino] propanoate is CCC(=O)ON=C(CCC(C)C)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O.
What is the InChIKey of [[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-4-methylpentylidene]amino] propanoate?
The InChIKey is LRWYXSXJPLMJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6/c1-6-18(25)28-22-14(8-7-12(2)3)13-11-17(26-4)19-15(23)9-10-16(24)20(19)21(13)27-5/h9-12H,6-8H2,1-5H3.
What are the key properties of [[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-4-methylpentylidene]amino] propanoate?
[[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-4-methylpentylidene]amino] propanoate has a molecular weight of 387.43 g/mol, XLogP of 3.73, 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)-4-methylpentylidene]amino] propanoate is sourced from PubChem (CID 142629327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).