3-[4-[[4-(furan-2-carbonyloxy)-3-methoxyphenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

C24H15F3N2O7 — CID 3310804

IUPAC3-[4-[[4-(furan-2-carbonyloxy)-3-methoxyphenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESCOc1cc(C=C2C(=O)N(c3cccc(C(=O)O)c3)N=C2C(F)(F)F)ccc1OC(=O)c1ccco1
InChIInChI=1S/C24H15F3N2O7/c1-34-19-11-13(7-8-17(19)36-23(33)18-6-3-9-35-18)10-16-20(24(25,26)27)28-29(21(16)30)15-5-2-4-14(12-15)22(31)32/h2-12H,1H3,(H,31,32)
InChIKeyXEWXMAFEBBCUER-UHFFFAOYSA-N
MW500.39 g/mol
LogP4.55
Rot. Bonds6

About 3-[4-[[4-(furan-2-carbonyloxy)-3-methoxyphenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

3-[4-[[4-(furan-2-carbonyloxy)-3-methoxyphenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid (PubChem CID 3310804) has the molecular formula C24H15F3N2O7 and a molecular weight of 500.39 g/mol. Its IUPAC name is 3-[4-[[4-(furan-2-carbonyloxy)-3-methoxyphenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[4-(furan-2-carbonyloxy)-3-methoxyphenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
PubChem CID3310804
Molecular FormulaC24H15F3N2O7
Molecular Weight500.39 g/mol
Exact Mass500.08
IUPAC Name3-[4-[[4-(furan-2-carbonyloxy)-3-methoxyphenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESCOc1cc(C=C2C(=O)N(c3cccc(C(=O)O)c3)N=C2C(F)(F)F)ccc1OC(=O)c1ccco1
InChIInChI=1S/C24H15F3N2O7/c1-34-19-11-13(7-8-17(19)36-23(33)18-6-3-9-35-18)10-16-20(24(25,26)27)28-29(21(16)30)15-5-2-4-14(12-15)22(31)32/h2-12H,1H3,(H,31,32)
InChIKeyXEWXMAFEBBCUER-UHFFFAOYSA-N
XLogP4.55
TPSA118.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.39
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5346699
[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 29401774
4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 1273153
3-[(4E)-4-(furan-2-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 98063700
4-[(2Z)-2-[[4-(furan-2-carbonyloxy)-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 9013237
3-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid
CID 135628075
[2-methoxy-4-[[5-oxo-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]phenyl] propanoate
CID 3381174
[4-[[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 1310305
ethyl 4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 2266844
4-[4-[[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1311684
(4Z)-2-(3-bromophenyl)-5-(trifluoromethyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrazol-3-one
CID 52942204
[4-(hydroxyiminomethyl)-2-methoxyphenyl] furan-2-carboxylate
CID 23822868

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(furan-2-carbonyloxy)-3-methoxyphenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[4-[[4-(furan-2-carbonyloxy)-3-methoxyphenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid (CID 3310804) is 3-[4-[[4-(furan-2-carbonyloxy)-3-methoxyphenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-[[4-(furan-2-carbonyloxy)-3-methoxyphenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[4-[[4-(furan-2-carbonyloxy)-3-methoxyphenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid is COc1cc(C=C2C(=O)N(c3cccc(C(=O)O)c3)N=C2C(F)(F)F)ccc1OC(=O)c1ccco1.
What is the InChIKey of 3-[4-[[4-(furan-2-carbonyloxy)-3-methoxyphenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The InChIKey is XEWXMAFEBBCUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N2O7/c1-34-19-11-13(7-8-17(19)36-23(33)18-6-3-9-35-18)10-16-20(24(25,26)27)28-29(21(16)30)15-5-2-4-14(12-15)22(31)32/h2-12H,1H3,(H,31,32).
What are the key properties of 3-[4-[[4-(furan-2-carbonyloxy)-3-methoxyphenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
3-[4-[[4-(furan-2-carbonyloxy)-3-methoxyphenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid has a molecular weight of 500.39 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(furan-2-carbonyloxy)-3-methoxyphenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 3310804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).