ethyl 2-[2-chloro-6-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate

C23H23ClN2O5 — CID 21213067

IUPACethyl 2-[2-chloro-6-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(Cl)cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1OCC
InChIInChI=1S/C23H23ClN2O5/c1-4-29-20-13-16(12-19(24)22(20)31-14-21(27)30-5-2)11-18-15(3)25-26(23(18)28)17-9-7-6-8-10-17/h6-13H,4-5,14H2,1-3H3/b18-11+
InChIKeyMTBCQAYPMOJHSU-WOJGMQOQSA-N
MW442.90 g/mol
LogP4.49
Rot. Bonds8

About ethyl 2-[2-chloro-6-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate

ethyl 2-[2-chloro-6-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate (PubChem CID 21213067) has the molecular formula C23H23ClN2O5 and a molecular weight of 442.90 g/mol. Its IUPAC name is ethyl 2-[2-chloro-6-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-6-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
PubChem CID21213067
Molecular FormulaC23H23ClN2O5
Molecular Weight442.90 g/mol
Exact Mass442.13
IUPAC Nameethyl 2-[2-chloro-6-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(Cl)cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1OCC
InChIInChI=1S/C23H23ClN2O5/c1-4-29-20-13-16(12-19(24)22(20)31-14-21(27)30-5-2)11-18-15(3)25-26(23(18)28)17-9-7-6-8-10-17/h6-13H,4-5,14H2,1-3H3/b18-11+
InChIKeyMTBCQAYPMOJHSU-WOJGMQOQSA-N
XLogP4.49
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 54.49
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

4-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 3441903
methyl 2-[2-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 6247266
4-[(3,4-diethoxy-5-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4095018
ethyl 2-[2-ethoxy-4-[(Z)-[3-methyl-1-(3-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetate
CID 1221096
(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
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5286690
(4E)-2-(3-bromophenyl)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1222792
2-[2-chloro-4-[[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-methoxyphenoxy]acetamide
CID 1228883
(4E)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(3-chlorophenyl)-5-methylpyrazol-3-one
CID 135810486
[2-ethoxy-4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] acetate
CID 2869493
(4E)-4-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 126074838

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-6-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-chloro-6-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate (CID 21213067) is ethyl 2-[2-chloro-6-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-chloro-6-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-chloro-6-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate is CCOC(=O)COc1c(Cl)cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1OCC.
What is the InChIKey of ethyl 2-[2-chloro-6-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate?
The InChIKey is MTBCQAYPMOJHSU-WOJGMQOQSA-N. The full InChI is InChI=1S/C23H23ClN2O5/c1-4-29-20-13-16(12-19(24)22(20)31-14-21(27)30-5-2)11-18-15(3)25-26(23(18)28)17-9-7-6-8-10-17/h6-13H,4-5,14H2,1-3H3/b18-11+.
What are the key properties of ethyl 2-[2-chloro-6-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate?
ethyl 2-[2-chloro-6-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate has a molecular weight of 442.90 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-6-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 21213067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).