(4E)-4-[(2-hexoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one

C28H28N2O2 — CID 5290582

IUPAC(4E)-4-[(2-hexoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
SMILESCCCCCCOc1ccccc1/C=C1/C(=O)N(c2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C28H28N2O2/c1-2-3-4-13-20-32-26-19-12-11-16-23(26)21-25-27(22-14-7-5-8-15-22)29-30(28(25)31)24-17-9-6-10-18-24/h5-12,14-19,21H,2-4,13,20H2,1H3/b25-21+
InChIKeyDJYSWXGGKMJQTC-NJNXFGOHSA-N
MW424.54 g/mol
LogP6.48
Rot. Bonds9

About (4E)-4-[(2-hexoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one

(4E)-4-[(2-hexoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one (PubChem CID 5290582) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is (4E)-4-[(2-hexoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[(2-hexoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
PubChem CID5290582
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name(4E)-4-[(2-hexoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
SMILESCCCCCCOc1ccccc1/C=C1/C(=O)N(c2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C28H28N2O2/c1-2-3-4-13-20-32-26-19-12-11-16-23(26)21-25-27(22-14-7-5-8-15-22)29-30(28(25)31)24-17-9-6-10-18-24/h5-12,14-19,21H,2-4,13,20H2,1H3/b25-21+
InChIKeyDJYSWXGGKMJQTC-NJNXFGOHSA-N
XLogP6.48
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-2,5-diphenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 126086220
4-[(2-butoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4289799
(4Z)-4-[(4-heptoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 98068046
(4E)-4-[(4-hexoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 98377717
3-[4-[[2-(2-amino-2-oxoethoxy)phenyl]methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid
CID 71833130
(4E)-4-[(2-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 91823817
(4E)-2-(4-nitrophenyl)-5-phenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 96881667
(4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 126093843
(4Z)-4-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 126094397
(4Z)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 6289464
(4Z)-4-[(3-chloro-4-ethoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 126093870
(4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 92963302

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-hexoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one?
The IUPAC name of (4E)-4-[(2-hexoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one (CID 5290582) is (4E)-4-[(2-hexoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one.
What is the SMILES notation for (4E)-4-[(2-hexoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one?
The canonical SMILES for (4E)-4-[(2-hexoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one is CCCCCCOc1ccccc1/C=C1/C(=O)N(c2ccccc2)N=C1c1ccccc1.
What is the InChIKey of (4E)-4-[(2-hexoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one?
The InChIKey is DJYSWXGGKMJQTC-NJNXFGOHSA-N. The full InChI is InChI=1S/C28H28N2O2/c1-2-3-4-13-20-32-26-19-12-11-16-23(26)21-25-27(22-14-7-5-8-15-22)29-30(28(25)31)24-17-9-6-10-18-24/h5-12,14-19,21H,2-4,13,20H2,1H3/b25-21+.
What are the key properties of (4E)-4-[(2-hexoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one?
(4E)-4-[(2-hexoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one has a molecular weight of 424.54 g/mol, XLogP of 6.48, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-hexoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one is sourced from PubChem (CID 5290582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).