(2E)-2-[(3-methoxy-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-dimethylpentanamide

C19H21NO4 — CID 71618577

IUPAC(2E)-2-[(3-methoxy-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-dimethylpentanamide
SMILESCCC/C(=C\C1=C(OC)C(=O)c2ccccc2C1=O)C(=O)N(C)C
InChIInChI=1S/C19H21NO4/c1-5-8-12(19(23)20(2)3)11-15-16(21)13-9-6-7-10-14(13)17(22)18(15)24-4/h6-7,9-11H,5,8H2,1-4H3/b12-11+
InChIKeyGMCKRWAXPUGZQH-VAWYXSNFSA-N
MW327.38 g/mol
LogP2.78
Rot. Bonds5

About (2E)-2-[(3-methoxy-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-dimethylpentanamide

(2E)-2-[(3-methoxy-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-dimethylpentanamide (PubChem CID 71618577) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (2E)-2-[(3-methoxy-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-dimethylpentanamide.

Molecular Properties

Compound Name(2E)-2-[(3-methoxy-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-dimethylpentanamide
PubChem CID71618577
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(2E)-2-[(3-methoxy-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-dimethylpentanamide
SMILESCCC/C(=C\C1=C(OC)C(=O)c2ccccc2C1=O)C(=O)N(C)C
InChIInChI=1S/C19H21NO4/c1-5-8-12(19(23)20(2)3)11-15-16(21)13-9-6-7-10-14(13)17(22)18(15)24-4/h6-7,9-11H,5,8H2,1-4H3/b12-11+
InChIKeyGMCKRWAXPUGZQH-VAWYXSNFSA-N
XLogP2.78
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3-methoxy-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-dimethylpentanamide?
The IUPAC name of (2E)-2-[(3-methoxy-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-dimethylpentanamide (CID 71618577) is (2E)-2-[(3-methoxy-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-dimethylpentanamide.
What is the SMILES notation for (2E)-2-[(3-methoxy-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-dimethylpentanamide?
The canonical SMILES for (2E)-2-[(3-methoxy-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-dimethylpentanamide is CCC/C(=C\C1=C(OC)C(=O)c2ccccc2C1=O)C(=O)N(C)C.
What is the InChIKey of (2E)-2-[(3-methoxy-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-dimethylpentanamide?
The InChIKey is GMCKRWAXPUGZQH-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H21NO4/c1-5-8-12(19(23)20(2)3)11-15-16(21)13-9-6-7-10-14(13)17(22)18(15)24-4/h6-7,9-11H,5,8H2,1-4H3/b12-11+.
What are the key properties of (2E)-2-[(3-methoxy-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-dimethylpentanamide?
(2E)-2-[(3-methoxy-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-dimethylpentanamide has a molecular weight of 327.38 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3-methoxy-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-dimethylpentanamide is sourced from PubChem (CID 71618577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).