(2Z)-5-chloro-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1-benzofuran-3-one

C27H19ClN2O3 — CID 18823649

IUPAC(2Z)-5-chloro-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1-benzofuran-3-one
SMILESC=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\Oc3ccc(Cl)cc3C2=O)cc1
InChIInChI=1S/C27H19ClN2O3/c1-2-14-32-22-11-8-18(9-12-22)26-19(17-30(29-26)21-6-4-3-5-7-21)15-25-27(31)23-16-20(28)10-13-24(23)33-25/h2-13,15-17H,1,14H2/b25-15-
InChIKeyNJTYXAQFGJFYIV-MYYYXRDXSA-N
MW454.91 g/mol
LogP6.37
Rot. Bonds6

About (2Z)-5-chloro-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1-benzofuran-3-one

(2Z)-5-chloro-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1-benzofuran-3-one (PubChem CID 18823649) has the molecular formula C27H19ClN2O3 and a molecular weight of 454.91 g/mol. Its IUPAC name is (2Z)-5-chloro-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-5-chloro-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1-benzofuran-3-one
PubChem CID18823649
Molecular FormulaC27H19ClN2O3
Molecular Weight454.91 g/mol
Exact Mass454.11
IUPAC Name(2Z)-5-chloro-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1-benzofuran-3-one
SMILESC=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\Oc3ccc(Cl)cc3C2=O)cc1
InChIInChI=1S/C27H19ClN2O3/c1-2-14-32-22-11-8-18(9-12-22)26-19(17-30(29-26)21-6-4-3-5-7-21)15-25-27(31)23-16-20(28)10-13-24(23)33-25/h2-13,15-17H,1,14H2/b25-15-
InChIKeyNJTYXAQFGJFYIV-MYYYXRDXSA-N
XLogP6.37
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.91
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one
CID 18823633
(2Z)-5-chloro-2-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one
CID 18823625
(2Z)-5-methyl-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1-benzofuran-3-one
CID 18823610
(2Z)-2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5,6-dimethyl-1-benzofuran-3-one
CID 18823864
3-methyl-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3725610
(2Z)-5-bromo-2-[[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]methylidene]-1-benzofuran-3-one
CID 18823691
(5E)-1-ethyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile
CID 19109567
(5Z)-2-(4-chlorophenyl)-5-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18805013
2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2907738
5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5269225
2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1-pyridinyl]ethyl acetate
CID 19113456

Frequently Asked Questions

What is the IUPAC name of (2Z)-5-chloro-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-5-chloro-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1-benzofuran-3-one (CID 18823649) is (2Z)-5-chloro-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-5-chloro-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-5-chloro-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1-benzofuran-3-one is C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\Oc3ccc(Cl)cc3C2=O)cc1.
What is the InChIKey of (2Z)-5-chloro-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1-benzofuran-3-one?
The InChIKey is NJTYXAQFGJFYIV-MYYYXRDXSA-N. The full InChI is InChI=1S/C27H19ClN2O3/c1-2-14-32-22-11-8-18(9-12-22)26-19(17-30(29-26)21-6-4-3-5-7-21)15-25-27(31)23-16-20(28)10-13-24(23)33-25/h2-13,15-17H,1,14H2/b25-15-.
What are the key properties of (2Z)-5-chloro-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1-benzofuran-3-one?
(2Z)-5-chloro-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1-benzofuran-3-one has a molecular weight of 454.91 g/mol, XLogP of 6.37, 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-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 18823649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).