3-[(4Z)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

C26H22N2O5 — CID 46497749

IUPAC3-[(4Z)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCOc1cc(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2C)ccc1OCc1ccccc1
InChIInChI=1S/C26H22N2O5/c1-17-22(25(29)28(27-17)21-10-6-9-20(15-21)26(30)31)13-19-11-12-23(24(14-19)32-2)33-16-18-7-4-3-5-8-18/h3-15H,16H2,1-2H3,(H,30,31)/b22-13-
InChIKeyVSOSJUHDGNATRH-XKZIYDEJSA-N
MW442.47 g/mol
LogP4.78
Rot. Bonds7

About 3-[(4Z)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

3-[(4Z)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 46497749) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is 3-[(4Z)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(4Z)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
PubChem CID46497749
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Name3-[(4Z)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCOc1cc(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2C)ccc1OCc1ccccc1
InChIInChI=1S/C26H22N2O5/c1-17-22(25(29)28(27-17)21-10-6-9-20(15-21)26(30)31)13-19-11-12-23(24(14-19)32-2)33-16-18-7-4-3-5-8-18/h3-15H,16H2,1-2H3,(H,30,31)/b22-13-
InChIKeyVSOSJUHDGNATRH-XKZIYDEJSA-N
XLogP4.78
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.78
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 3-[(4Z)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[(4Z)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 46497749) is 3-[(4Z)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[(4Z)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[(4Z)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is COc1cc(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2C)ccc1OCc1ccccc1.
What is the InChIKey of 3-[(4Z)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is VSOSJUHDGNATRH-XKZIYDEJSA-N. The full InChI is InChI=1S/C26H22N2O5/c1-17-22(25(29)28(27-17)21-10-6-9-20(15-21)26(30)31)13-19-11-12-23(24(14-19)32-2)33-16-18-7-4-3-5-8-18/h3-15H,16H2,1-2H3,(H,30,31)/b22-13-.
What are the key properties of 3-[(4Z)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
3-[(4Z)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 442.47 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 46497749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).