4-[[2-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid

C35H30N2O5 — CID 126091446

About 4-[[2-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid

4-[[2-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid (PubChem CID 126091446) has the molecular formula C35H30N2O5 and a molecular weight of 558.63 g/mol. Its IUPAC name is 4-[[2-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid
• PubChem CID: 126091446
• Molecular Formula: C35H30N2O5
• Molecular Weight: 558.63 g/mol
• Exact Mass: 558.22
• IUPAC Name: 4-[[2-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid
• SMILES: C=CCc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc(OCC)c1OCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C35H30N2O5/c1-3-11-28-20-25(22-31(41-4-2)33(28)42-23-24-16-18-27(19-17-24)35(39)40)21-30-32(26-12-7-5-8-13-26)36-37(34(30)38)29-14-9-6-10-15-29/h3,5-10,12-22H,1,4,11,23H2,2H3,(H,39,40)/b30-21-
• InChIKey: NSXTZHOUVGTRSB-OFWBYEQRSA-N
• XLogP: 6.93
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid (CID 126091446) is 4-[[2-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[2-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid is C=CCc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc(OCC)c1OCc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[2-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid?

The InChIKey is NSXTZHOUVGTRSB-OFWBYEQRSA-N. The full InChI is InChI=1S/C35H30N2O5/c1-3-11-28-20-25(22-31(41-4-2)33(28)42-23-24-16-18-27(19-17-24)35(39)40)21-30-32(26-12-7-5-8-13-26)36-37(34(30)38)29-14-9-6-10-15-29/h3,5-10,12-22H,1,4,11,23H2,2H3,(H,39,40)/b30-21-.

What are the key properties of 4-[[2-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid?

4-[[2-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid has a molecular weight of 558.63 g/mol, XLogP of 6.93, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126091446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).