(2E)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-diethylpentanamide

C20H22ClNO3 — CID 71618571

IUPAC(2E)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-diethylpentanamide
SMILESCCC/C(=C\C1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)N(CC)CC
InChIInChI=1S/C20H22ClNO3/c1-4-9-13(20(25)22(5-2)6-3)12-16-17(21)19(24)15-11-8-7-10-14(15)18(16)23/h7-8,10-12H,4-6,9H2,1-3H3/b13-12+
InChIKeyTWTUWNVHFKJUEL-OUKQBFOZSA-N
MW359.85 g/mol
LogP4.15
Rot. Bonds6

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

(2E)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-diethylpentanamide (PubChem CID 71618571) has the molecular formula C20H22ClNO3 and a molecular weight of 359.85 g/mol. Its IUPAC name is (2E)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-diethylpentanamide.

Molecular Properties

Compound Name(2E)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-diethylpentanamide
PubChem CID71618571
Molecular FormulaC20H22ClNO3
Molecular Weight359.85 g/mol
Exact Mass359.13
IUPAC Name(2E)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-diethylpentanamide
SMILESCCC/C(=C\C1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)N(CC)CC
InChIInChI=1S/C20H22ClNO3/c1-4-9-13(20(25)22(5-2)6-3)12-16-17(21)19(24)15-11-8-7-10-14(15)18(16)23/h7-8,10-12H,4-6,9H2,1-3H3/b13-12+
InChIKeyTWTUWNVHFKJUEL-OUKQBFOZSA-N
XLogP4.15
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.85
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', '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-chloro-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-diethylpentanamide?
The IUPAC name of (2E)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-diethylpentanamide (CID 71618571) is (2E)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-diethylpentanamide.
What is the SMILES notation for (2E)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-diethylpentanamide?
The canonical SMILES for (2E)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-diethylpentanamide is CCC/C(=C\C1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)N(CC)CC.
What is the InChIKey of (2E)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-diethylpentanamide?
The InChIKey is TWTUWNVHFKJUEL-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H22ClNO3/c1-4-9-13(20(25)22(5-2)6-3)12-16-17(21)19(24)15-11-8-7-10-14(15)18(16)23/h7-8,10-12H,4-6,9H2,1-3H3/b13-12+.
What are the key properties of (2E)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-diethylpentanamide?
(2E)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-diethylpentanamide has a molecular weight of 359.85 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-diethylpentanamide is sourced from PubChem (CID 71618571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).