4-[(3-methyl-2,4-dipropoxyphenyl)methylidene]pyrazolidine-3,5-dione

C17H22N2O4 — CID 11209346

IUPAC4-[(3-methyl-2,4-dipropoxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESCCCOc1ccc(C=C2C(=O)NNC2=O)c(OCCC)c1C
InChIInChI=1S/C17H22N2O4/c1-4-8-22-14-7-6-12(15(11(14)3)23-9-5-2)10-13-16(20)18-19-17(13)21/h6-7,10H,4-5,8-9H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyFVPMXCWBBLGSMO-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.12
Rot. Bonds7

About 4-[(3-methyl-2,4-dipropoxyphenyl)methylidene]pyrazolidine-3,5-dione

4-[(3-methyl-2,4-dipropoxyphenyl)methylidene]pyrazolidine-3,5-dione (PubChem CID 11209346) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 4-[(3-methyl-2,4-dipropoxyphenyl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[(3-methyl-2,4-dipropoxyphenyl)methylidene]pyrazolidine-3,5-dione
PubChem CID11209346
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name4-[(3-methyl-2,4-dipropoxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESCCCOc1ccc(C=C2C(=O)NNC2=O)c(OCCC)c1C
InChIInChI=1S/C17H22N2O4/c1-4-8-22-14-7-6-12(15(11(14)3)23-9-5-2)10-13-16(20)18-19-17(13)21/h6-7,10H,4-5,8-9H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyFVPMXCWBBLGSMO-UHFFFAOYSA-N
XLogP2.12
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]pyrazole-3,5-dione
CID 141104329
4-[[2-(2-methoxyethoxy)-3-methyl-4-propoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 69445935
(4Z)-4-[[2-(3-hydroxypropoxy)-3-methyl-4-propoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 69446913
(4E)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 11221843
(4Z)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-pyridin-4-ylpyrazolidine-3,5-dione
CID 11302579
4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-pyridin-4-ylpyrazolidine-3,5-dione
CID 69446713
ethyl (2R,3R)-4-[6-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methyl-3-propoxyphenoxy]-2,3-dihydroxybutanoate
CID 11488880
5-[(2-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2207786
5-[(5-chloro-2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91962769
4-[(3-methyl-2,4-dipropoxyphenyl)methylidene]-2-phenyl-3H-pyrazole
CID 141104315
3-methyl-2-(2-morpholin-4-ylethoxy)-4-propoxybenzaldehyde
CID 71420401
3-methyl-4-propoxy-1H-pyridin-2-one
CID 66739454

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-2,4-dipropoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of 4-[(3-methyl-2,4-dipropoxyphenyl)methylidene]pyrazolidine-3,5-dione (CID 11209346) is 4-[(3-methyl-2,4-dipropoxyphenyl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for 4-[(3-methyl-2,4-dipropoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for 4-[(3-methyl-2,4-dipropoxyphenyl)methylidene]pyrazolidine-3,5-dione is CCCOc1ccc(C=C2C(=O)NNC2=O)c(OCCC)c1C.
What is the InChIKey of 4-[(3-methyl-2,4-dipropoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is FVPMXCWBBLGSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-4-8-22-14-7-6-12(15(11(14)3)23-9-5-2)10-13-16(20)18-19-17(13)21/h6-7,10H,4-5,8-9H2,1-3H3,(H,18,20)(H,19,21).
What are the key properties of 4-[(3-methyl-2,4-dipropoxyphenyl)methylidene]pyrazolidine-3,5-dione?
4-[(3-methyl-2,4-dipropoxyphenyl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 318.37 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-2,4-dipropoxyphenyl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 11209346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).