(2Z)-2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5,6-dimethyl-1-benzofuran-3-one

C28H24N2O4 — CID 18823864

IUPAC(2Z)-2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5,6-dimethyl-1-benzofuran-3-one
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\Oc3cc(C)c(C)cc3C2=O)cc1OC
InChIInChI=1S/C28H24N2O4/c1-17-12-22-24(13-18(17)2)34-26(28(22)31)15-20-16-30(21-8-6-5-7-9-21)29-27(20)19-10-11-23(32-3)25(14-19)33-4/h5-16H,1-4H3/b26-15-
InChIKeyXYGTZMZLLDJWNU-YSMPRRRNSA-N
MW452.51 g/mol
LogP5.79
Rot. Bonds5

About (2Z)-2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5,6-dimethyl-1-benzofuran-3-one

(2Z)-2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5,6-dimethyl-1-benzofuran-3-one (PubChem CID 18823864) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is (2Z)-2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5,6-dimethyl-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5,6-dimethyl-1-benzofuran-3-one
PubChem CID18823864
Molecular FormulaC28H24N2O4
Molecular Weight452.51 g/mol
Exact Mass452.17
IUPAC Name(2Z)-2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5,6-dimethyl-1-benzofuran-3-one
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\Oc3cc(C)c(C)cc3C2=O)cc1OC
InChIInChI=1S/C28H24N2O4/c1-17-12-22-24(13-18(17)2)34-26(28(22)31)15-20-16-30(21-8-6-5-7-9-21)29-27(20)19-10-11-23(32-3)25(14-19)33-4/h5-16H,1-4H3/b26-15-
InChIKeyXYGTZMZLLDJWNU-YSMPRRRNSA-N
XLogP5.79
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-5-chloro-2-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one
CID 18823625
(2Z)-5-chloro-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one
CID 18823633
(2Z)-5-chloro-2-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one
CID 18823639
(2Z)-5-methyl-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1-benzofuran-3-one
CID 18823610
(5E)-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2064151
(2Z)-5-chloro-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1-benzofuran-3-one
CID 18823649
(Z)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2332925
2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 4090041
5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4501343
5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4621454
3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(4-methoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5130382
N'-benzoyl-3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbohydrazide
CID 43012762

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5,6-dimethyl-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5,6-dimethyl-1-benzofuran-3-one (CID 18823864) is (2Z)-2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5,6-dimethyl-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5,6-dimethyl-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5,6-dimethyl-1-benzofuran-3-one is COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\Oc3cc(C)c(C)cc3C2=O)cc1OC.
What is the InChIKey of (2Z)-2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5,6-dimethyl-1-benzofuran-3-one?
The InChIKey is XYGTZMZLLDJWNU-YSMPRRRNSA-N. The full InChI is InChI=1S/C28H24N2O4/c1-17-12-22-24(13-18(17)2)34-26(28(22)31)15-20-16-30(21-8-6-5-7-9-21)29-27(20)19-10-11-23(32-3)25(14-19)33-4/h5-16H,1-4H3/b26-15-.
What are the key properties of (2Z)-2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5,6-dimethyl-1-benzofuran-3-one?
(2Z)-2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5,6-dimethyl-1-benzofuran-3-one has a molecular weight of 452.51 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5,6-dimethyl-1-benzofuran-3-one is sourced from PubChem (CID 18823864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).