4-[(4Z)-4-[[5-(2-ethoxycarbonyl-4,5-dimethylphenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid

C27H24N2O6 — CID 123759964

IUPAC4-[(4Z)-4-[[5-(2-ethoxycarbonyl-4,5-dimethylphenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
SMILESC=c1[nH]n(-c2ccc(C(=O)O)cc2)c(=O)/c1=C\c1ccc(-c2cc(C)c(C)cc2C(=O)OCC)o1
InChIInChI=1S/C27H24N2O6/c1-5-34-27(33)23-13-16(3)15(2)12-22(23)24-11-10-20(35-24)14-21-17(4)28-29(25(21)30)19-8-6-18(7-9-19)26(31)32/h6-14,28H,4-5H2,1-3H3,(H,31,32)/b21-14-
InChIKeyNAJMTEMZWJBWAQ-STZFKDTASA-N
MW472.50 g/mol
LogP3.16
Rot. Bonds6

About 4-[(4Z)-4-[[5-(2-ethoxycarbonyl-4,5-dimethylphenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid

4-[(4Z)-4-[[5-(2-ethoxycarbonyl-4,5-dimethylphenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid (PubChem CID 123759964) has the molecular formula C27H24N2O6 and a molecular weight of 472.50 g/mol. Its IUPAC name is 4-[(4Z)-4-[[5-(2-ethoxycarbonyl-4,5-dimethylphenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4Z)-4-[[5-(2-ethoxycarbonyl-4,5-dimethylphenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
PubChem CID123759964
Molecular FormulaC27H24N2O6
Molecular Weight472.50 g/mol
Exact Mass472.16
IUPAC Name4-[(4Z)-4-[[5-(2-ethoxycarbonyl-4,5-dimethylphenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
SMILESC=c1[nH]n(-c2ccc(C(=O)O)cc2)c(=O)/c1=C\c1ccc(-c2cc(C)c(C)cc2C(=O)OCC)o1
InChIInChI=1S/C27H24N2O6/c1-5-34-27(33)23-13-16(3)15(2)12-22(23)24-11-10-20(35-24)14-21-17(4)28-29(25(21)30)19-8-6-18(7-9-19)26(31)32/h6-14,28H,4-5H2,1-3H3,(H,31,32)/b21-14-
InChIKeyNAJMTEMZWJBWAQ-STZFKDTASA-N
XLogP3.16
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(4Z)-4-[[5-(2-ethoxycarbonyl-4,5-dimethylphenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoic acid
CID 4651135
4-[(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate
CID 2178846
4-[(4E)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 2294240
4-[4-[[5-(diethylamino)thiophen-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 91333823
methyl 2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate
CID 2266871
5-bromo-2-[5-[[1-(4-ethoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 4216564
3-[5-[(Z)-[3-[2-(4-chloro-3-ethoxycarbonylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid
CID 126166006
4-[(5E)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 126196806
methyl 4-[(4E)-3-methylidene-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoate
CID 2296061
ethyl 5-bromo-2-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 50883710
3-[5-[(Z)-[(5S)-5-(2-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid
CID 98075580
4-[(4Z)-3-methylidene-5-oxo-4-[[3-(thiophene-2-carbonyloxy)phenyl]methylidene]pyrazolidin-1-yl]benzoic acid
CID 2285293

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[[5-(2-ethoxycarbonyl-4,5-dimethylphenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid?
The IUPAC name of 4-[(4Z)-4-[[5-(2-ethoxycarbonyl-4,5-dimethylphenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid (CID 123759964) is 4-[(4Z)-4-[[5-(2-ethoxycarbonyl-4,5-dimethylphenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[(4Z)-4-[[5-(2-ethoxycarbonyl-4,5-dimethylphenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[(4Z)-4-[[5-(2-ethoxycarbonyl-4,5-dimethylphenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid is C=c1[nH]n(-c2ccc(C(=O)O)cc2)c(=O)/c1=C\c1ccc(-c2cc(C)c(C)cc2C(=O)OCC)o1.
What is the InChIKey of 4-[(4Z)-4-[[5-(2-ethoxycarbonyl-4,5-dimethylphenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid?
The InChIKey is NAJMTEMZWJBWAQ-STZFKDTASA-N. The full InChI is InChI=1S/C27H24N2O6/c1-5-34-27(33)23-13-16(3)15(2)12-22(23)24-11-10-20(35-24)14-21-17(4)28-29(25(21)30)19-8-6-18(7-9-19)26(31)32/h6-14,28H,4-5H2,1-3H3,(H,31,32)/b21-14-.
What are the key properties of 4-[(4Z)-4-[[5-(2-ethoxycarbonyl-4,5-dimethylphenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid?
4-[(4Z)-4-[[5-(2-ethoxycarbonyl-4,5-dimethylphenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid has a molecular weight of 472.50 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[[5-(2-ethoxycarbonyl-4,5-dimethylphenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid is sourced from PubChem (CID 123759964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).