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

C26H20N2O7 — CID 162663057

IUPAC2-[2-(carboxymethoxy)-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1OCC(=O)O
InChIInChI=1S/C26H20N2O7/c29-23(30)15-34-21-12-11-17(14-22(21)35-16-24(31)32)13-20-25(18-7-3-1-4-8-18)27-28(26(20)33)19-9-5-2-6-10-19/h1-14H,15-16H2,(H,29,30)(H,31,32)/b20-13-
InChIKeyWHQATSIJZHUTQE-MOSHPQCFSA-N
MW472.45 g/mol
LogP3.45
Rot. Bonds9

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

2-[2-(carboxymethoxy)-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid (PubChem CID 162663057) has the molecular formula C26H20N2O7 and a molecular weight of 472.45 g/mol. Its IUPAC name is 2-[2-(carboxymethoxy)-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(carboxymethoxy)-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
PubChem CID162663057
Molecular FormulaC26H20N2O7
Molecular Weight472.45 g/mol
Exact Mass472.13
IUPAC Name2-[2-(carboxymethoxy)-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1OCC(=O)O
InChIInChI=1S/C26H20N2O7/c29-23(30)15-34-21-12-11-17(14-22(21)35-16-24(31)32)13-20-25(18-7-3-1-4-8-18)27-28(26(20)33)19-9-5-2-6-10-19/h1-14H,15-16H2,(H,29,30)(H,31,32)/b20-13-
InChIKeyWHQATSIJZHUTQE-MOSHPQCFSA-N
XLogP3.45
TPSA125.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 53.45
H-Bond Donors ≤ 52
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

2-[2-(carboxymethoxy)-4-[(Z)-[1-(3-chlorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]phenoxy]acetic acid
CID 162668748
2-[2-bromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
CID 126098723
2-[2,6-dibromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
CID 126084590
2-[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
CID 126096804
(4Z)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 6289464
(4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 92963302
(4Z)-4-[(3-chloro-4-ethoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 126093870
2-[4-[(Z)-[1-(4-chlorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19580237
(4Z)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 137086153
methyl 2-[2-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 6247266
2-[2-ethoxy-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 126050475
4-[(4-bromophenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 4190121

Frequently Asked Questions

What is the IUPAC name of 2-[2-(carboxymethoxy)-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-(carboxymethoxy)-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid (CID 162663057) is 2-[2-(carboxymethoxy)-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(carboxymethoxy)-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-(carboxymethoxy)-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid is O=C(O)COc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1OCC(=O)O.
What is the InChIKey of 2-[2-(carboxymethoxy)-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid?
The InChIKey is WHQATSIJZHUTQE-MOSHPQCFSA-N. The full InChI is InChI=1S/C26H20N2O7/c29-23(30)15-34-21-12-11-17(14-22(21)35-16-24(31)32)13-20-25(18-7-3-1-4-8-18)27-28(26(20)33)19-9-5-2-6-10-19/h1-14H,15-16H2,(H,29,30)(H,31,32)/b20-13-.
What are the key properties of 2-[2-(carboxymethoxy)-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid?
2-[2-(carboxymethoxy)-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid has a molecular weight of 472.45 g/mol, XLogP of 3.45, 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)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 162663057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).