(4Z)-4-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one

C27H25ClN2O4 — CID 56691548

IUPAC(4Z)-4-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCCOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)ccc1OCCOc1ccccc1Cl
InChIInChI=1S/C27H25ClN2O4/c1-3-32-26-18-20(13-14-25(26)34-16-15-33-24-12-8-7-11-23(24)28)17-22-19(2)29-30(27(22)31)21-9-5-4-6-10-21/h4-14,17-18H,3,15-16H2,1-2H3/b22-17-
InChIKeyZBWNWEGVPILISL-XLNRJJMWSA-N
MW476.96 g/mol
LogP6.00
Rot. Bonds9

About (4Z)-4-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one

(4Z)-4-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 56691548) has the molecular formula C27H25ClN2O4 and a molecular weight of 476.96 g/mol. Its IUPAC name is (4Z)-4-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID56691548
Molecular FormulaC27H25ClN2O4
Molecular Weight476.96 g/mol
Exact Mass476.15
IUPAC Name(4Z)-4-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCCOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)ccc1OCCOc1ccccc1Cl
InChIInChI=1S/C27H25ClN2O4/c1-3-32-26-18-20(13-14-25(26)34-16-15-33-24-12-8-7-11-23(24)28)17-22-19(2)29-30(27(22)31)21-9-5-4-6-10-21/h4-14,17-18H,3,15-16H2,1-2H3/b22-17-
InChIKeyZBWNWEGVPILISL-XLNRJJMWSA-N
XLogP6.00
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.96
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4177246
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5286690
(4E)-4-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6254568
[2-ethoxy-4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] acetate
CID 2869493
methyl 2-[2-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 6247266
(4E)-2-(3-bromophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 21214070
ethyl 2-[2-chloro-6-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 21213067
4-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 3441903
(4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 7314860
(4Z)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-fluorophenyl)-5-methylpyrazol-3-one
CID 1327439
(4Z)-4-[(3-chloro-4-ethoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 126093870
2-(2-chlorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1307403

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4Z)-4-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 56691548) is (4Z)-4-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one is CCOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)ccc1OCCOc1ccccc1Cl.
What is the InChIKey of (4Z)-4-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is ZBWNWEGVPILISL-XLNRJJMWSA-N. The full InChI is InChI=1S/C27H25ClN2O4/c1-3-32-26-18-20(13-14-25(26)34-16-15-33-24-12-8-7-11-23(24)28)17-22-19(2)29-30(27(22)31)21-9-5-4-6-10-21/h4-14,17-18H,3,15-16H2,1-2H3/b22-17-.
What are the key properties of (4Z)-4-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
(4Z)-4-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 476.96 g/mol, XLogP of 6.00, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 56691548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).