N-[4-[(Z)-[(3Z)-3-[(4-acetamidophenyl)methylidene]-5-ethyl-2-oxocyclohexylidene]methyl]phenyl]acetamide

C26H28N2O3 — CID 92896797

IUPACN-[4-[(Z)-[(3Z)-3-[(4-acetamidophenyl)methylidene]-5-ethyl-2-oxocyclohexylidene]methyl]phenyl]acetamide
SMILESCCC1C/C(=C/c2ccc(NC(C)=O)cc2)C(=O)/C(=C\c2ccc(NC(C)=O)cc2)C1
InChIInChI=1S/C26H28N2O3/c1-4-19-13-22(15-20-5-9-24(10-6-20)27-17(2)29)26(31)23(14-19)16-21-7-11-25(12-8-21)28-18(3)30/h5-12,15-16,19H,4,13-14H2,1-3H3,(H,27,29)(H,28,30)/b22-15-,23-16-
InChIKeyRVXPMLMYDJUHRK-OZKZUFLSSA-N
MW416.52 g/mol
LogP5.46
Rot. Bonds5

About N-[4-[(Z)-[(3Z)-3-[(4-acetamidophenyl)methylidene]-5-ethyl-2-oxocyclohexylidene]methyl]phenyl]acetamide

N-[4-[(Z)-[(3Z)-3-[(4-acetamidophenyl)methylidene]-5-ethyl-2-oxocyclohexylidene]methyl]phenyl]acetamide (PubChem CID 92896797) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is N-[4-[(Z)-[(3Z)-3-[(4-acetamidophenyl)methylidene]-5-ethyl-2-oxocyclohexylidene]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(Z)-[(3Z)-3-[(4-acetamidophenyl)methylidene]-5-ethyl-2-oxocyclohexylidene]methyl]phenyl]acetamide
PubChem CID92896797
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC NameN-[4-[(Z)-[(3Z)-3-[(4-acetamidophenyl)methylidene]-5-ethyl-2-oxocyclohexylidene]methyl]phenyl]acetamide
SMILESCCC1C/C(=C/c2ccc(NC(C)=O)cc2)C(=O)/C(=C\c2ccc(NC(C)=O)cc2)C1
InChIInChI=1S/C26H28N2O3/c1-4-19-13-22(15-20-5-9-24(10-6-20)27-17(2)29)26(31)23(14-19)16-21-7-11-25(12-8-21)28-18(3)30/h5-12,15-16,19H,4,13-14H2,1-3H3,(H,27,29)(H,28,30)/b22-15-,23-16-
InChIKeyRVXPMLMYDJUHRK-OZKZUFLSSA-N
XLogP5.46
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-1-ethyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenyl]acetamide
CID 2406838
N-[4-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-1-methyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenyl]acetamide
CID 2415957
N-[4-[(E)-(4-oxochromen-3-ylidene)methyl]phenyl]acetamide
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CID 64648574
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CID 17391600
N-[4-[(E)-(8-fluoro-4-oxothiochromen-3-ylidene)methyl]phenyl]acetamide
CID 167810369
N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]acetamide
CID 117032057
N-[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenyl]acetamide
CID 6378980
[(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-4-oxocyclohexyl] acetate
CID 11101254
(2Z,6Z)-4-(4-hydroxyphenyl)-2,6-bis[(4-hydroxyphenyl)methylidene]cyclohexan-1-one
CID 177391216
(2E,6E)-2,6-bis[(4-ethoxyphenyl)methylidene]-4-methylcyclohexan-1-one
CID 7064602
N-[4-[(E)-3-cyclopropyl-3-oxoprop-1-enyl]phenyl]acetamide
CID 23455779

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-[(3Z)-3-[(4-acetamidophenyl)methylidene]-5-ethyl-2-oxocyclohexylidene]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[(Z)-[(3Z)-3-[(4-acetamidophenyl)methylidene]-5-ethyl-2-oxocyclohexylidene]methyl]phenyl]acetamide (CID 92896797) is N-[4-[(Z)-[(3Z)-3-[(4-acetamidophenyl)methylidene]-5-ethyl-2-oxocyclohexylidene]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(Z)-[(3Z)-3-[(4-acetamidophenyl)methylidene]-5-ethyl-2-oxocyclohexylidene]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(Z)-[(3Z)-3-[(4-acetamidophenyl)methylidene]-5-ethyl-2-oxocyclohexylidene]methyl]phenyl]acetamide is CCC1C/C(=C/c2ccc(NC(C)=O)cc2)C(=O)/C(=C\c2ccc(NC(C)=O)cc2)C1.
What is the InChIKey of N-[4-[(Z)-[(3Z)-3-[(4-acetamidophenyl)methylidene]-5-ethyl-2-oxocyclohexylidene]methyl]phenyl]acetamide?
The InChIKey is RVXPMLMYDJUHRK-OZKZUFLSSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-4-19-13-22(15-20-5-9-24(10-6-20)27-17(2)29)26(31)23(14-19)16-21-7-11-25(12-8-21)28-18(3)30/h5-12,15-16,19H,4,13-14H2,1-3H3,(H,27,29)(H,28,30)/b22-15-,23-16-.
What are the key properties of N-[4-[(Z)-[(3Z)-3-[(4-acetamidophenyl)methylidene]-5-ethyl-2-oxocyclohexylidene]methyl]phenyl]acetamide?
N-[4-[(Z)-[(3Z)-3-[(4-acetamidophenyl)methylidene]-5-ethyl-2-oxocyclohexylidene]methyl]phenyl]acetamide has a molecular weight of 416.52 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-[(3Z)-3-[(4-acetamidophenyl)methylidene]-5-ethyl-2-oxocyclohexylidene]methyl]phenyl]acetamide is sourced from PubChem (CID 92896797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).