(2E)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide

C18H19NO3 — CID 71475609

IUPAC(2E)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide
SMILESCCCC/C(=C\C1=C(C)C(=O)c2ccccc2C1=O)C(N)=O
InChIInChI=1S/C18H19NO3/c1-3-4-7-12(18(19)22)10-15-11(2)16(20)13-8-5-6-9-14(13)17(15)21/h5-6,8-10H,3-4,7H2,1-2H3,(H2,19,22)/b12-10+
InChIKeyZAOKQVDGEFESAD-ZRDIBKRKSA-N
MW297.35 g/mol
LogP2.98
Rot. Bonds5

About (2E)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide

(2E)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide (PubChem CID 71475609) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is (2E)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide.

Molecular Properties

Compound Name(2E)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide
PubChem CID71475609
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name(2E)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide
SMILESCCCC/C(=C\C1=C(C)C(=O)c2ccccc2C1=O)C(N)=O
InChIInChI=1S/C18H19NO3/c1-3-4-7-12(18(19)22)10-15-11(2)16(20)13-8-5-6-9-14(13)17(15)21/h5-6,8-10H,3-4,7H2,1-2H3,(H2,19,22)/b12-10+
InChIKeyZAOKQVDGEFESAD-ZRDIBKRKSA-N
XLogP2.98
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

(2E)-N,N-diethyl-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide
CID 71475581
2-[(E)-2-butyl-6-methoxy-3-oxohex-1-enyl]-3-methylnaphthalene-1,4-dione
CID 162263345
(2Z)-N-(2-methoxyethyl)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide
CID 71475611
2-benzylideneicosanamide
CID 167436455
2-[2-(4-ethylpiperazine-1-carbonyl)hex-1-enyl]-3-methoxynaphthalene-1,4-dione
CID 121285146
2-methoxy-3-[2-(morpholine-4-carbonyl)hex-1-enyl]naphthalene-1,4-dione
CID 123568186
2-methoxy-3-[(E)-2-(morpholine-4-carbonyl)hex-1-enyl]naphthalene-1,4-dione
CID 121285147
N,N-diethyl-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide;N,N-dimethyl-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide;2-methyl-3-[(E)-2-(morpholine-4-carbonyl)hex-1-enyl]naphthalene-1,4-dione;2-methyl-3-[(Z)-2-(morpholine-4-carbonyl)hex-1-enyl]naphthalene-1,4-dione;2-methyl-3-[2-(2-oxopiperidine-1-carbonyl)hex-1-enyl]naphthalene-1,4-dione
CID 157090448
isoindole-1,3-dione;pentanamide
CID 174742394
(2E)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-diethylpentanamide
CID 71618571
(2E)-2-[(3-methoxy-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-dimethylpentanamide
CID 71618577
2-methyl-3-[(Z)-prop-1-enyl]naphthalene-1,4-dione
CID 130412008

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide?
The IUPAC name of (2E)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide (CID 71475609) is (2E)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide.
What is the SMILES notation for (2E)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide?
The canonical SMILES for (2E)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide is CCCC/C(=C\C1=C(C)C(=O)c2ccccc2C1=O)C(N)=O.
What is the InChIKey of (2E)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide?
The InChIKey is ZAOKQVDGEFESAD-ZRDIBKRKSA-N. The full InChI is InChI=1S/C18H19NO3/c1-3-4-7-12(18(19)22)10-15-11(2)16(20)13-8-5-6-9-14(13)17(15)21/h5-6,8-10H,3-4,7H2,1-2H3,(H2,19,22)/b12-10+.
What are the key properties of (2E)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide?
(2E)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide has a molecular weight of 297.35 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide is sourced from PubChem (CID 71475609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).