(4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

C24H26N2O4 — CID 124552280

IUPAC(4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESC=CCc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(OC)c1O[C@H](C)CC
InChIInChI=1S/C24H26N2O4/c1-5-10-18-13-17(15-21(29-4)22(18)30-16(3)6-2)14-20-23(27)25-26(24(20)28)19-11-8-7-9-12-19/h5,7-9,11-16H,1,6,10H2,2-4H3,(H,25,27)/b20-14-/t16-/m1/s1
InChIKeyARPXSBFYMBGDQV-ZHTGWBIJSA-N
MW406.48 g/mol
LogP4.06
Rot. Bonds8

About (4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

(4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 124552280) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is (4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID124552280
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name(4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESC=CCc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(OC)c1O[C@H](C)CC
InChIInChI=1S/C24H26N2O4/c1-5-10-18-13-17(15-21(29-4)22(18)30-16(3)6-2)14-20-23(27)25-26(24(20)28)19-11-8-7-9-12-19/h5,7-9,11-16H,1,6,10H2,2-4H3,(H,25,27)/b20-14-/t16-/m1/s1
InChIKeyARPXSBFYMBGDQV-ZHTGWBIJSA-N
XLogP4.06
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.06
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': 'isolated_alkene', '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)-4-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126409326
4-[(4-butan-2-yloxy-3-methoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3960932
(4Z)-4-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124550380
(4Z)-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1207373
4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5100014
(4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126414291
(4Z)-4-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124548925
4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2901610
2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,6-dimethoxyphenoxy]acetonitrile
CID 6045995
(4Z)-4-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124548396
(4E)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6111406
4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5199581

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 124552280) is (4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is C=CCc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(OC)c1O[C@H](C)CC.
What is the InChIKey of (4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is ARPXSBFYMBGDQV-ZHTGWBIJSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-5-10-18-13-17(15-21(29-4)22(18)30-16(3)6-2)14-20-23(27)25-26(24(20)28)19-11-8-7-9-12-19/h5,7-9,11-16H,1,6,10H2,2-4H3,(H,25,27)/b20-14-/t16-/m1/s1.
What are the key properties of (4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
(4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 406.48 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 124552280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).