3-[(2Z,3Z)-5-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]-2-ethylidenehexa-3,5-dienyl]-N'-diazenylbenzenecarboximidamide

C25H28N4O3 — CID 143234189

IUPAC3-[(2Z,3Z)-5-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]-2-ethylidenehexa-3,5-dienyl]-N'-diazenylbenzenecarboximidamide
SMILES[H]/N=N/N=C(N)c1cccc(CC(/C=C\C(=C)COc2ccc(C(C)=O)c(O)c2C)=C/C)c1
InChIInChI=1S/C25H28N4O3/c1-5-19(13-20-7-6-8-21(14-20)25(26)28-29-27)10-9-16(2)15-32-23-12-11-22(18(4)30)24(31)17(23)3/h5-12,14,31H,2,13,15H2,1,3-4H3,(H3,26,27,28)/b10-9-,19-5+
InChIKeyHITQNTRZHKZTHN-OMAZQPCRSA-N
MW432.52 g/mol
LogP5.23
Rot. Bonds10

About 3-[(2Z,3Z)-5-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]-2-ethylidenehexa-3,5-dienyl]-N'-diazenylbenzenecarboximidamide

3-[(2Z,3Z)-5-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]-2-ethylidenehexa-3,5-dienyl]-N'-diazenylbenzenecarboximidamide (PubChem CID 143234189) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-[(2Z,3Z)-5-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]-2-ethylidenehexa-3,5-dienyl]-N'-diazenylbenzenecarboximidamide.

Molecular Properties

Compound Name3-[(2Z,3Z)-5-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]-2-ethylidenehexa-3,5-dienyl]-N'-diazenylbenzenecarboximidamide
PubChem CID143234189
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name3-[(2Z,3Z)-5-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]-2-ethylidenehexa-3,5-dienyl]-N'-diazenylbenzenecarboximidamide
SMILES[H]/N=N/N=C(N)c1cccc(CC(/C=C\C(=C)COc2ccc(C(C)=O)c(O)c2C)=C/C)c1
InChIInChI=1S/C25H28N4O3/c1-5-19(13-20-7-6-8-21(14-20)25(26)28-29-27)10-9-16(2)15-32-23-12-11-22(18(4)30)24(31)17(23)3/h5-12,14,31H,2,13,15H2,1,3-4H3,(H3,26,27,28)/b10-9-,19-5+
InChIKeyHITQNTRZHKZTHN-OMAZQPCRSA-N
XLogP5.23
TPSA121.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2Z,3Z)-5-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]-2-ethylidenehexa-3,5-dienyl]-N'-diazenylbenzenecarboximidamide?
The IUPAC name of 3-[(2Z,3Z)-5-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]-2-ethylidenehexa-3,5-dienyl]-N'-diazenylbenzenecarboximidamide (CID 143234189) is 3-[(2Z,3Z)-5-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]-2-ethylidenehexa-3,5-dienyl]-N'-diazenylbenzenecarboximidamide.
What is the SMILES notation for 3-[(2Z,3Z)-5-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]-2-ethylidenehexa-3,5-dienyl]-N'-diazenylbenzenecarboximidamide?
The canonical SMILES for 3-[(2Z,3Z)-5-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]-2-ethylidenehexa-3,5-dienyl]-N'-diazenylbenzenecarboximidamide is [H]/N=N/N=C(N)c1cccc(CC(/C=C\C(=C)COc2ccc(C(C)=O)c(O)c2C)=C/C)c1.
What is the InChIKey of 3-[(2Z,3Z)-5-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]-2-ethylidenehexa-3,5-dienyl]-N'-diazenylbenzenecarboximidamide?
The InChIKey is HITQNTRZHKZTHN-OMAZQPCRSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-5-19(13-20-7-6-8-21(14-20)25(26)28-29-27)10-9-16(2)15-32-23-12-11-22(18(4)30)24(31)17(23)3/h5-12,14,31H,2,13,15H2,1,3-4H3,(H3,26,27,28)/b10-9-,19-5+.
What are the key properties of 3-[(2Z,3Z)-5-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]-2-ethylidenehexa-3,5-dienyl]-N'-diazenylbenzenecarboximidamide?
3-[(2Z,3Z)-5-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]-2-ethylidenehexa-3,5-dienyl]-N'-diazenylbenzenecarboximidamide has a molecular weight of 432.52 g/mol, XLogP of 5.23, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z,3Z)-5-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]-2-ethylidenehexa-3,5-dienyl]-N'-diazenylbenzenecarboximidamide is sourced from PubChem (CID 143234189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).