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

C32H25BrN2O5 — CID 126087230

IUPAC4-[[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESCCOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc(Br)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C32H25BrN2O5/c1-2-39-28-19-22(18-27(33)30(28)40-20-21-13-15-24(16-14-21)32(37)38)17-26-29(23-9-5-3-6-10-23)34-35(31(26)36)25-11-7-4-8-12-25/h3-19H,2,20H2,1H3,(H,37,38)/b26-17-
InChIKeyODVZOPJWFCZWPI-ONUIUJJFSA-N
MW597.47 g/mol
LogP6.96
Rot. Bonds9

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

4-[[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid (PubChem CID 126087230) has the molecular formula C32H25BrN2O5 and a molecular weight of 597.47 g/mol. Its IUPAC name is 4-[[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid
PubChem CID126087230
Molecular FormulaC32H25BrN2O5
Molecular Weight597.47 g/mol
Exact Mass596.09
IUPAC Name4-[[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESCCOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc(Br)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C32H25BrN2O5/c1-2-39-28-19-22(18-27(33)30(28)40-20-21-13-15-24(16-14-21)32(37)38)17-26-29(23-9-5-3-6-10-23)34-35(31(26)36)25-11-7-4-8-12-25/h3-19H,2,20H2,1H3,(H,37,38)/b26-17-
InChIKeyODVZOPJWFCZWPI-ONUIUJJFSA-N
XLogP6.96
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.47
LogP ≤ 56.96
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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Related Compounds

4-[[2-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126091446
2-[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
CID 126096804
(4Z)-4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 126091463
(4Z)-4-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 126093706
(4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 126084963
(4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 126093843
2-[2,6-dibromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
CID 126084590
[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 126098558
(4Z)-4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 124541026
3-[(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 19655784
(4Z)-4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 137086153
4-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-bromo-6-ethoxyphenoxy]methyl]benzoic acid
CID 126257170

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid (CID 126087230) is 4-[[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid is CCOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc(Br)c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid?
The InChIKey is ODVZOPJWFCZWPI-ONUIUJJFSA-N. The full InChI is InChI=1S/C32H25BrN2O5/c1-2-39-28-19-22(18-27(33)30(28)40-20-21-13-15-24(16-14-21)32(37)38)17-26-29(23-9-5-3-6-10-23)34-35(31(26)36)25-11-7-4-8-12-25/h3-19H,2,20H2,1H3,(H,37,38)/b26-17-.
What are the key properties of 4-[[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid?
4-[[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid has a molecular weight of 597.47 g/mol, XLogP of 6.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bromo-6-ethoxy-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126087230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).