2-[4-[(E)-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]acetic acid

C21H19ClN2O5 — CID 1022873

IUPAC2-[4-[(E)-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)N=C2C)ccc1OCC(=O)O
InChIInChI=1S/C21H19ClN2O5/c1-3-28-19-11-14(4-9-18(19)29-12-20(25)26)10-17-13(2)23-24(21(17)27)16-7-5-15(22)6-8-16/h4-11H,3,12H2,1-2H3,(H,25,26)/b17-10+
InChIKeyUPNJPBHJTKBING-LICLKQGHSA-N
MW414.85 g/mol
LogP4.01
Rot. Bonds7

About 2-[4-[(E)-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]acetic acid

2-[4-[(E)-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]acetic acid (PubChem CID 1022873) has the molecular formula C21H19ClN2O5 and a molecular weight of 414.85 g/mol. Its IUPAC name is 2-[4-[(E)-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
PubChem CID1022873
Molecular FormulaC21H19ClN2O5
Molecular Weight414.85 g/mol
Exact Mass414.10
IUPAC Name2-[4-[(E)-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)N=C2C)ccc1OCC(=O)O
InChIInChI=1S/C21H19ClN2O5/c1-3-28-19-11-14(4-9-18(19)29-12-20(25)26)10-17-13(2)23-24(21(17)27)16-7-5-15(22)6-8-16/h4-11H,3,12H2,1-2H3,(H,25,26)/b17-10+
InChIKeyUPNJPBHJTKBING-LICLKQGHSA-N
XLogP4.01
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]acetic acid (CID 1022873) is 2-[4-[(E)-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]acetic acid is CCOc1cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)N=C2C)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[(E)-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]acetic acid?
The InChIKey is UPNJPBHJTKBING-LICLKQGHSA-N. The full InChI is InChI=1S/C21H19ClN2O5/c1-3-28-19-11-14(4-9-18(19)29-12-20(25)26)10-17-13(2)23-24(21(17)27)16-7-5-15(22)6-8-16/h4-11H,3,12H2,1-2H3,(H,25,26)/b17-10+.
What are the key properties of 2-[4-[(E)-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]acetic acid?
2-[4-[(E)-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]acetic acid has a molecular weight of 414.85 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 1022873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).