(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methyl-N-phenylpenta-2,4-dienamide

C21H25NO3 — CID 118721166

IUPAC(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methyl-N-phenylpenta-2,4-dienamide
SMILESCC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C\C(=O)Nc1ccccc1
InChIInChI=1S/C21H25NO3/c1-15(12-19(24)22-17-8-6-5-7-9-17)10-11-21(25)16(2)13-18(23)14-20(21,3)4/h5-13,25H,14H2,1-4H3,(H,22,24)/b11-10+,15-12-
InChIKeyFCCILWXQYXSXQJ-JWIYKGGMSA-N
MW339.44 g/mol
LogP3.80
Rot. Bonds4

About (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methyl-N-phenylpenta-2,4-dienamide

(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methyl-N-phenylpenta-2,4-dienamide (PubChem CID 118721166) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methyl-N-phenylpenta-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methyl-N-phenylpenta-2,4-dienamide
PubChem CID118721166
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methyl-N-phenylpenta-2,4-dienamide
SMILESCC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C\C(=O)Nc1ccccc1
InChIInChI=1S/C21H25NO3/c1-15(12-19(24)22-17-8-6-5-7-9-17)10-11-21(25)16(2)13-18(23)14-20(21,3)4/h5-13,25H,14H2,1-4H3,(H,22,24)/b11-10+,15-12-
InChIKeyFCCILWXQYXSXQJ-JWIYKGGMSA-N
XLogP3.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methyl-N-phenylpenta-2,4-dienamide?
The IUPAC name of (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methyl-N-phenylpenta-2,4-dienamide (CID 118721166) is (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methyl-N-phenylpenta-2,4-dienamide.
What is the SMILES notation for (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methyl-N-phenylpenta-2,4-dienamide?
The canonical SMILES for (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methyl-N-phenylpenta-2,4-dienamide is CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C\C(=O)Nc1ccccc1.
What is the InChIKey of (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methyl-N-phenylpenta-2,4-dienamide?
The InChIKey is FCCILWXQYXSXQJ-JWIYKGGMSA-N. The full InChI is InChI=1S/C21H25NO3/c1-15(12-19(24)22-17-8-6-5-7-9-17)10-11-21(25)16(2)13-18(23)14-20(21,3)4/h5-13,25H,14H2,1-4H3,(H,22,24)/b11-10+,15-12-.
What are the key properties of (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methyl-N-phenylpenta-2,4-dienamide?
(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methyl-N-phenylpenta-2,4-dienamide has a molecular weight of 339.44 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methyl-N-phenylpenta-2,4-dienamide is sourced from PubChem (CID 118721166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).