4-[[3,5-dimethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one

C27H26N2O5 — CID 4686181

IUPAC4-[[3,5-dimethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCOc1cc(C=C2C(=O)N(c3ccccc3)N=C2C)cc(OC)c1OCCOc1ccccc1
InChIInChI=1S/C27H26N2O5/c1-19-23(27(30)29(28-19)21-10-6-4-7-11-21)16-20-17-24(31-2)26(25(18-20)32-3)34-15-14-33-22-12-8-5-9-13-22/h4-13,16-18H,14-15H2,1-3H3
InChIKeyOEZIAZSQLVIZMT-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.97
Rot. Bonds9

About 4-[[3,5-dimethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one

4-[[3,5-dimethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 4686181) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is 4-[[3,5-dimethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[3,5-dimethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID4686181
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name4-[[3,5-dimethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCOc1cc(C=C2C(=O)N(c3ccccc3)N=C2C)cc(OC)c1OCCOc1ccccc1
InChIInChI=1S/C27H26N2O5/c1-19-23(27(30)29(28-19)21-10-6-4-7-11-21)16-20-17-24(31-2)26(25(18-20)32-3)34-15-14-33-22-12-8-5-9-13-22/h4-13,16-18H,14-15H2,1-3H3
InChIKeyOEZIAZSQLVIZMT-UHFFFAOYSA-N
XLogP4.97
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.97
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'}

Analyze 4-[[3,5-dimethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[3,5-dimethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 2927601
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5286690
(4E)-5-methyl-2-phenyl-4-[(4-propoxyphenyl)methylidene]pyrazol-3-one
CID 19576301
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1047386
(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 99889666
4-[[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 3948330
(4E)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 44807683
(4Z)-4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-chlorophenyl)-5-methylpyrazol-3-one
CID 6279085
4-[[5-bromo-2-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 3877997
4-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5135736
4-[(3,4-diethoxy-5-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4095018
(4E)-4-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6254568

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-dimethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[3,5-dimethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 4686181) is 4-[[3,5-dimethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[3,5-dimethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[3,5-dimethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one is COc1cc(C=C2C(=O)N(c3ccccc3)N=C2C)cc(OC)c1OCCOc1ccccc1.
What is the InChIKey of 4-[[3,5-dimethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is OEZIAZSQLVIZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-19-23(27(30)29(28-19)21-10-6-4-7-11-21)16-20-17-24(31-2)26(25(18-20)32-3)34-15-14-33-22-12-8-5-9-13-22/h4-13,16-18H,14-15H2,1-3H3.
What are the key properties of 4-[[3,5-dimethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
4-[[3,5-dimethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 458.51 g/mol, XLogP of 4.97, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-dimethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 4686181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).