4-[[2-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]methylidene]-1-phenylpyrazolidine-3,5-dione

C24H22N2O3 — CID 4018796

IUPAC4-[[2-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCC(C)(C)Oc1ccc2ccccc2c1C=C1C(=O)NN(c2ccccc2)C1=O
InChIInChI=1S/C24H22N2O3/c1-24(2,3)29-21-14-13-16-9-7-8-12-18(16)19(21)15-20-22(27)25-26(23(20)28)17-10-5-4-6-11-17/h4-15H,1-3H3,(H,25,27)
InChIKeyWNACLHFSCJOFTI-UHFFFAOYSA-N
MW386.45 g/mol
LogP4.48
Rot. Bonds3

About 4-[[2-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]methylidene]-1-phenylpyrazolidine-3,5-dione

4-[[2-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 4018796) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is 4-[[2-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[[2-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID4018796
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Name4-[[2-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCC(C)(C)Oc1ccc2ccccc2c1C=C1C(=O)NN(c2ccccc2)C1=O
InChIInChI=1S/C24H22N2O3/c1-24(2,3)29-21-14-13-16-9-7-8-12-18(16)19(21)15-20-22(27)25-26(23(20)28)17-10-5-4-6-11-17/h4-15H,1-3H3,(H,25,27)
InChIKeyWNACLHFSCJOFTI-UHFFFAOYSA-N
XLogP4.48
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-1-phenyl-4-[(2-phenylmethoxynaphthalen-1-yl)methylidene]pyrazolidine-3,5-dione
CID 126403066
(4Z)-4-[[2-[(2R)-butan-2-yl]oxynaphthalen-1-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124551057
1-(4-chlorophenyl)-4-[(2-methoxynaphthalen-1-yl)methylidene]pyrazolidine-3,5-dione
CID 3095370
4-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3541278
(4Z)-4-[[2-[(5-nitro-2-pyridinyl)oxy]naphthalen-1-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6301106
(4E)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 11221843
4-[(4-ethoxy-3-methylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 69444619
(4Z)-4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6082627
(4E)-4-[(4-ethoxy-3-methylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 11324730
(5Z)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1238668
(4Z)-4-[(2-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 689331
(4Z)-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1207373

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[[2-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 4018796) is 4-[[2-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[[2-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[[2-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]methylidene]-1-phenylpyrazolidine-3,5-dione is CC(C)(C)Oc1ccc2ccccc2c1C=C1C(=O)NN(c2ccccc2)C1=O.
What is the InChIKey of 4-[[2-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is WNACLHFSCJOFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3/c1-24(2,3)29-21-14-13-16-9-7-8-12-18(16)19(21)15-20-22(27)25-26(23(20)28)17-10-5-4-6-11-17/h4-15H,1-3H3,(H,25,27).
What are the key properties of 4-[[2-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
4-[[2-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 386.45 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 4018796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).