(2Z)-N-(2-methoxyethyl)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide

C21H25NO4 — CID 71475611

IUPAC(2Z)-N-(2-methoxyethyl)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide
SMILESCCCC/C(=C/C1=C(C)C(=O)c2ccccc2C1=O)C(=O)NCCOC
InChIInChI=1S/C21H25NO4/c1-4-5-8-15(21(25)22-11-12-26-3)13-18-14(2)19(23)16-9-6-7-10-17(16)20(18)24/h6-7,9-10,13H,4-5,8,11-12H2,1-3H3,(H,22,25)/b15-13-
InChIKeyOIDJRPCNRYFSAA-SQFISAMPSA-N
MW355.43 g/mol
LogP3.26
Rot. Bonds8

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

(2Z)-N-(2-methoxyethyl)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide (PubChem CID 71475611) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is (2Z)-N-(2-methoxyethyl)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide.

Molecular Properties

Compound Name(2Z)-N-(2-methoxyethyl)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide
PubChem CID71475611
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name(2Z)-N-(2-methoxyethyl)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide
SMILESCCCC/C(=C/C1=C(C)C(=O)c2ccccc2C1=O)C(=O)NCCOC
InChIInChI=1S/C21H25NO4/c1-4-5-8-15(21(25)22-11-12-26-3)13-18-14(2)19(23)16-9-6-7-10-17(16)20(18)24/h6-7,9-10,13H,4-5,8,11-12H2,1-3H3,(H,22,25)/b15-13-
InChIKeyOIDJRPCNRYFSAA-SQFISAMPSA-N
XLogP3.26
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-N-(2-methoxyethyl)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide?
The IUPAC name of (2Z)-N-(2-methoxyethyl)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide (CID 71475611) is (2Z)-N-(2-methoxyethyl)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide.
What is the SMILES notation for (2Z)-N-(2-methoxyethyl)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide?
The canonical SMILES for (2Z)-N-(2-methoxyethyl)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide is CCCC/C(=C/C1=C(C)C(=O)c2ccccc2C1=O)C(=O)NCCOC.
What is the InChIKey of (2Z)-N-(2-methoxyethyl)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide?
The InChIKey is OIDJRPCNRYFSAA-SQFISAMPSA-N. The full InChI is InChI=1S/C21H25NO4/c1-4-5-8-15(21(25)22-11-12-26-3)13-18-14(2)19(23)16-9-6-7-10-17(16)20(18)24/h6-7,9-10,13H,4-5,8,11-12H2,1-3H3,(H,22,25)/b15-13-.
What are the key properties of (2Z)-N-(2-methoxyethyl)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide?
(2Z)-N-(2-methoxyethyl)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide has a molecular weight of 355.43 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-(2-methoxyethyl)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide is sourced from PubChem (CID 71475611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).