2-[2-(carboxymethoxy)-4-[(Z)-[1-(3-chlorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]phenoxy]acetic acid

C26H19ClN2O7 — CID 162668748

About 2-[2-(carboxymethoxy)-4-[(Z)-[1-(3-chlorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]phenoxy]acetic acid

2-[2-(carboxymethoxy)-4-[(Z)-[1-(3-chlorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]phenoxy]acetic acid (PubChem CID 162668748) has the molecular formula C26H19ClN2O7 and a molecular weight of 506.90 g/mol. Its IUPAC name is 2-[2-(carboxymethoxy)-4-[(Z)-[1-(3-chlorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(carboxymethoxy)-4-[(Z)-[1-(3-chlorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 162668748
• Molecular Formula: C26H19ClN2O7
• Molecular Weight: 506.90 g/mol
• Exact Mass: 506.09
• IUPAC Name: 2-[2-(carboxymethoxy)-4-[(Z)-[1-(3-chlorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]phenoxy]acetic acid
• SMILES: O=C(O)COc1ccc(/C=C2\C(=O)N(c3cccc(Cl)c3)N=C2c2ccccc2)cc1OCC(=O)O
• InChI: InChI=1S/C26H19ClN2O7/c27-18-7-4-8-19(13-18)29-26(34)20(25(28-29)17-5-2-1-3-6-17)11-16-9-10-21(35-14-23(30)31)22(12-16)36-15-24(32)33/h1-13H,14-15H2,(H,30,31)(H,32,33)/b20-11-
• InChIKey: YJPGRCAFEVTOJZ-JAIQZWGSSA-N
• XLogP: 4.10
• TPSA: 125.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.90
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(carboxymethoxy)-4-[(Z)-[1-(3-chlorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[2-(carboxymethoxy)-4-[(Z)-[1-(3-chlorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]phenoxy]acetic acid (CID 162668748) is 2-[2-(carboxymethoxy)-4-[(Z)-[1-(3-chlorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-(carboxymethoxy)-4-[(Z)-[1-(3-chlorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-(carboxymethoxy)-4-[(Z)-[1-(3-chlorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(/C=C2\C(=O)N(c3cccc(Cl)c3)N=C2c2ccccc2)cc1OCC(=O)O.

What is the InChIKey of 2-[2-(carboxymethoxy)-4-[(Z)-[1-(3-chlorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]phenoxy]acetic acid?

The InChIKey is YJPGRCAFEVTOJZ-JAIQZWGSSA-N. The full InChI is InChI=1S/C26H19ClN2O7/c27-18-7-4-8-19(13-18)29-26(34)20(25(28-29)17-5-2-1-3-6-17)11-16-9-10-21(35-14-23(30)31)22(12-16)36-15-24(32)33/h1-13H,14-15H2,(H,30,31)(H,32,33)/b20-11-.

What are the key properties of 2-[2-(carboxymethoxy)-4-[(Z)-[1-(3-chlorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]phenoxy]acetic acid?

2-[2-(carboxymethoxy)-4-[(Z)-[1-(3-chlorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 506.90 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(carboxymethoxy)-4-[(Z)-[1-(3-chlorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 162668748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).