methyl 2-[2-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate

C22H22N2O5 — CID 6247266

IUPACmethyl 2-[2-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
SMILESCCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)ccc1OCC(=O)OC
InChIInChI=1S/C22H22N2O5/c1-4-28-20-13-16(10-11-19(20)29-14-21(25)27-3)12-18-15(2)23-24(22(18)26)17-8-6-5-7-9-17/h5-13H,4,14H2,1-3H3/b18-12+
InChIKeyVDTAXQMQTUXGKV-LDADJPATSA-N
MW394.43 g/mol
LogP3.44
Rot. Bonds7

About methyl 2-[2-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate

methyl 2-[2-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate (PubChem CID 6247266) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is methyl 2-[2-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
PubChem CID6247266
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Namemethyl 2-[2-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
SMILESCCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)ccc1OCC(=O)OC
InChIInChI=1S/C22H22N2O5/c1-4-28-20-13-16(10-11-19(20)29-14-21(25)27-3)12-18-15(2)23-24(22(18)26)17-8-6-5-7-9-17/h5-13H,4,14H2,1-3H3/b18-12+
InChIKeyVDTAXQMQTUXGKV-LDADJPATSA-N
XLogP3.44
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5286690
ethyl 2-[2-ethoxy-4-[(Z)-[3-methyl-1-(3-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetate
CID 1221096
[2-ethoxy-4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] acetate
CID 2869493
methyl 2-[4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 5348670
ethyl 2-[2-chloro-6-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 21213067
(4Z)-4-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 56691548
4-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4177246
N-[4-[(4Z)-4-[[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]benzamide
CID 19655925
(4E)-2-(3-bromophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 21214070
2-[4-[(E)-[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 19655669
2-(4-bromophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1333642
(4E)-4-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6254568

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate (CID 6247266) is methyl 2-[2-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate is CCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)ccc1OCC(=O)OC.
What is the InChIKey of methyl 2-[2-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate?
The InChIKey is VDTAXQMQTUXGKV-LDADJPATSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-4-28-20-13-16(10-11-19(20)29-14-21(25)27-3)12-18-15(2)23-24(22(18)26)17-8-6-5-7-9-17/h5-13H,4,14H2,1-3H3/b18-12+.
What are the key properties of methyl 2-[2-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate?
methyl 2-[2-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate has a molecular weight of 394.43 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 6247266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).