(4E)-4-[[3-methoxy-4-[2-(2-phenoxyethoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one

C28H28N2O5 — CID 46498428

IUPAC(4E)-4-[[3-methoxy-4-[2-(2-phenoxyethoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)ccc1OCCOCCOc1ccccc1
InChIInChI=1S/C28H28N2O5/c1-21-25(28(31)30(29-21)23-9-5-3-6-10-23)19-22-13-14-26(27(20-22)32-2)35-18-16-33-15-17-34-24-11-7-4-8-12-24/h3-14,19-20H,15-18H2,1-2H3/b25-19+
InChIKeyFEYXZLUMJQBHQU-NCELDCMTSA-N
MW472.54 g/mol
LogP4.98
Rot. Bonds11

About (4E)-4-[[3-methoxy-4-[2-(2-phenoxyethoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one

(4E)-4-[[3-methoxy-4-[2-(2-phenoxyethoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 46498428) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is (4E)-4-[[3-methoxy-4-[2-(2-phenoxyethoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[[3-methoxy-4-[2-(2-phenoxyethoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID46498428
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name(4E)-4-[[3-methoxy-4-[2-(2-phenoxyethoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)ccc1OCCOCCOc1ccccc1
InChIInChI=1S/C28H28N2O5/c1-21-25(28(31)30(29-21)23-9-5-3-6-10-23)19-22-13-14-26(27(20-22)32-2)35-18-16-33-15-17-34-24-11-7-4-8-12-24/h3-14,19-20H,15-18H2,1-2H3/b25-19+
InChIKeyFEYXZLUMJQBHQU-NCELDCMTSA-N
XLogP4.98
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[3-methoxy-4-[2-(2-phenoxyethoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4E)-4-[[3-methoxy-4-[2-(2-phenoxyethoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 46498428) is (4E)-4-[[3-methoxy-4-[2-(2-phenoxyethoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4E)-4-[[3-methoxy-4-[2-(2-phenoxyethoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4E)-4-[[3-methoxy-4-[2-(2-phenoxyethoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one is COc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)ccc1OCCOCCOc1ccccc1.
What is the InChIKey of (4E)-4-[[3-methoxy-4-[2-(2-phenoxyethoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is FEYXZLUMJQBHQU-NCELDCMTSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-21-25(28(31)30(29-21)23-9-5-3-6-10-23)19-22-13-14-26(27(20-22)32-2)35-18-16-33-15-17-34-24-11-7-4-8-12-24/h3-14,19-20H,15-18H2,1-2H3/b25-19+.
What are the key properties of (4E)-4-[[3-methoxy-4-[2-(2-phenoxyethoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
(4E)-4-[[3-methoxy-4-[2-(2-phenoxyethoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 472.54 g/mol, XLogP of 4.98, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[3-methoxy-4-[2-(2-phenoxyethoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 46498428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).