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

C27H18Cl2N2O3 — CID 3541278

IUPAC4-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)C1=Cc1c(OCc2ccc(Cl)c(Cl)c2)ccc2ccccc12
InChIInChI=1S/C27H18Cl2N2O3/c28-23-12-10-17(14-24(23)29)16-34-25-13-11-18-6-4-5-9-20(18)21(25)15-22-26(32)30-31(27(22)33)19-7-2-1-3-8-19/h1-15H,16H2,(H,30,32)
InChIKeyCXSVQXZCOHWWHC-UHFFFAOYSA-N
MW489.36 g/mol
LogP6.19
Rot. Bonds5

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

4-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 3541278) has the molecular formula C27H18Cl2N2O3 and a molecular weight of 489.36 g/mol. Its IUPAC name is 4-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID3541278
Molecular FormulaC27H18Cl2N2O3
Molecular Weight489.36 g/mol
Exact Mass488.07
IUPAC Name4-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)C1=Cc1c(OCc2ccc(Cl)c(Cl)c2)ccc2ccccc12
InChIInChI=1S/C27H18Cl2N2O3/c28-23-12-10-17(14-24(23)29)16-34-25-13-11-18-6-4-5-9-20(18)21(25)15-22-26(32)30-31(27(22)33)19-7-2-1-3-8-19/h1-15H,16H2,(H,30,32)
InChIKeyCXSVQXZCOHWWHC-UHFFFAOYSA-N
XLogP6.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.36
LogP ≤ 56.19
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-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126405393
4-[[2-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4018796
1-(4-chlorophenyl)-4-[(2-methoxynaphthalen-1-yl)methylidene]pyrazolidine-3,5-dione
CID 3095370
(4Z)-4-[[2-[(2R)-butan-2-yl]oxynaphthalen-1-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124551057
(4Z)-4-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126404148
(4Z)-4-[[2-[(5-nitro-2-pyridinyl)oxy]naphthalen-1-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6301106
4-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4676936
(4Z)-4-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6102986
(4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126408189
(4Z)-4-[[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2189689
(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126387312

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 3541278) is 4-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-phenylpyrazolidine-3,5-dione is O=C1NN(c2ccccc2)C(=O)C1=Cc1c(OCc2ccc(Cl)c(Cl)c2)ccc2ccccc12.
What is the InChIKey of 4-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is CXSVQXZCOHWWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl2N2O3/c28-23-12-10-17(14-24(23)29)16-34-25-13-11-18-6-4-5-9-20(18)21(25)15-22-26(32)30-31(27(22)33)19-7-2-1-3-8-19/h1-15H,16H2,(H,30,32).
What are the key properties of 4-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
4-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 489.36 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 3541278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).