(2Z)-5-chloro-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one

C28H23ClN2O3 — CID 18823633

IUPAC(2Z)-5-chloro-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one
SMILESCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\Oc3ccc(Cl)cc3C2=O)cc1C
InChIInChI=1S/C28H23ClN2O3/c1-3-13-33-24-11-9-19(14-18(24)2)27-20(17-31(30-27)22-7-5-4-6-8-22)15-26-28(32)23-16-21(29)10-12-25(23)34-26/h4-12,14-17H,3,13H2,1-2H3/b26-15-
InChIKeyAGZVXIIKGJPKFR-YSMPRRRNSA-N
MW470.96 g/mol
LogP6.91
Rot. Bonds6

About (2Z)-5-chloro-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one

(2Z)-5-chloro-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one (PubChem CID 18823633) has the molecular formula C28H23ClN2O3 and a molecular weight of 470.96 g/mol. Its IUPAC name is (2Z)-5-chloro-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-5-chloro-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one
PubChem CID18823633
Molecular FormulaC28H23ClN2O3
Molecular Weight470.96 g/mol
Exact Mass470.14
IUPAC Name(2Z)-5-chloro-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one
SMILESCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\Oc3ccc(Cl)cc3C2=O)cc1C
InChIInChI=1S/C28H23ClN2O3/c1-3-13-33-24-11-9-19(14-18(24)2)27-20(17-31(30-27)22-7-5-4-6-8-22)15-26-28(32)23-16-21(29)10-12-25(23)34-26/h4-12,14-17H,3,13H2,1-2H3/b26-15-
InChIKeyAGZVXIIKGJPKFR-YSMPRRRNSA-N
XLogP6.91
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.96
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one
CID 18823639
(2Z)-5-chloro-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1-benzofuran-3-one
CID 18823649
(2Z)-5-chloro-2-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one
CID 18823625
(2Z)-2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5,6-dimethyl-1-benzofuran-3-one
CID 18823864
(2Z)-2-[(2-butoxyphenyl)methylidene]-5-chloro-1-benzofuran-3-one
CID 18823500
(2Z)-5-methyl-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1-benzofuran-3-one
CID 18823610
(5E)-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile
CID 19112027
[2-[5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
CID 3497117
2-(furan-2-yl)-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5269047
(5E)-1-[(4-methoxyphenyl)methyl]-4-methyl-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 19112872
N,N'-bis(4-ethoxyphenyl)-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]propanediamide
CID 45129244
11-[(5E)-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 6527039

Frequently Asked Questions

What is the IUPAC name of (2Z)-5-chloro-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-5-chloro-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one (CID 18823633) is (2Z)-5-chloro-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-5-chloro-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-5-chloro-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one is CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\Oc3ccc(Cl)cc3C2=O)cc1C.
What is the InChIKey of (2Z)-5-chloro-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one?
The InChIKey is AGZVXIIKGJPKFR-YSMPRRRNSA-N. The full InChI is InChI=1S/C28H23ClN2O3/c1-3-13-33-24-11-9-19(14-18(24)2)27-20(17-31(30-27)22-7-5-4-6-8-22)15-26-28(32)23-16-21(29)10-12-25(23)34-26/h4-12,14-17H,3,13H2,1-2H3/b26-15-.
What are the key properties of (2Z)-5-chloro-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one?
(2Z)-5-chloro-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one has a molecular weight of 470.96 g/mol, XLogP of 6.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-chloro-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 18823633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).