4-[[2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

C30H30N2O4 — CID 4313850

IUPAC4-[[2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)C1=Cc1ccccc1OCCOc1ccc(C2CCCCC2)cc1
InChIInChI=1S/C30H30N2O4/c33-29-27(30(34)32(31-29)25-12-5-2-6-13-25)21-24-11-7-8-14-28(24)36-20-19-35-26-17-15-23(16-18-26)22-9-3-1-4-10-22/h2,5-8,11-18,21-22H,1,3-4,9-10,19-20H2,(H,31,33)
InChIKeySMLCNCJWMHFSCV-UHFFFAOYSA-N
MW482.58 g/mol
LogP5.65
Rot. Bonds8

About 4-[[2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

4-[[2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 4313850) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is 4-[[2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[[2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID4313850
Molecular FormulaC30H30N2O4
Molecular Weight482.58 g/mol
Exact Mass482.22
IUPAC Name4-[[2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)C1=Cc1ccccc1OCCOc1ccc(C2CCCCC2)cc1
InChIInChI=1S/C30H30N2O4/c33-29-27(30(34)32(31-29)25-12-5-2-6-13-25)21-24-11-7-8-14-28(24)36-20-19-35-26-17-15-23(16-18-26)22-9-3-1-4-10-22/h2,5-8,11-18,21-22H,1,3-4,9-10,19-20H2,(H,31,33)
InChIKeySMLCNCJWMHFSCV-UHFFFAOYSA-N
XLogP5.65
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 4-[[2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione 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-[[2-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3962302
1-phenyl-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5096115
2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 954211
5-[[2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2916878
(4Z)-1-phenyl-4-[(2-prop-2-ynoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 124549510
(4Z)-4-[(2-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 689331
(4E)-4-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2254204
(4E)-4-[[2-[2-(4-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6147516
4-[[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 3952634
1-cyclohexyl-4-(2-phenoxyethoxy)benzene
CID 14047825
(4E)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 989529
(4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126403261

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[[2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 4313850) is 4-[[2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[[2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[[2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is O=C1NN(c2ccccc2)C(=O)C1=Cc1ccccc1OCCOc1ccc(C2CCCCC2)cc1.
What is the InChIKey of 4-[[2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is SMLCNCJWMHFSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O4/c33-29-27(30(34)32(31-29)25-12-5-2-6-13-25)21-24-11-7-8-14-28(24)36-20-19-35-26-17-15-23(16-18-26)22-9-3-1-4-10-22/h2,5-8,11-18,21-22H,1,3-4,9-10,19-20H2,(H,31,33).
What are the key properties of 4-[[2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
4-[[2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 482.58 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 4313850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).