2-chloro-5-[5-[(E)-[1-(4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid

C22H15ClN2O5 — CID 92898695

IUPAC2-chloro-5-[5-[(E)-[1-(4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCc1ccc(N2NC(=O)/C(=C\c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C2=O)cc1
InChIInChI=1S/C22H15ClN2O5/c1-12-2-5-14(6-3-12)25-21(27)17(20(26)24-25)11-15-7-9-19(30-15)13-4-8-18(23)16(10-13)22(28)29/h2-11H,1H3,(H,24,26)(H,28,29)/b17-11+
InChIKeyOAASFLBFRZAVEU-GZTJUZNOSA-N
MW422.82 g/mol
LogP4.07
Rot. Bonds4

About 2-chloro-5-[5-[(E)-[1-(4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid

2-chloro-5-[5-[(E)-[1-(4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 92898695) has the molecular formula C22H15ClN2O5 and a molecular weight of 422.82 g/mol. Its IUPAC name is 2-chloro-5-[5-[(E)-[1-(4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[5-[(E)-[1-(4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID92898695
Molecular FormulaC22H15ClN2O5
Molecular Weight422.82 g/mol
Exact Mass422.07
IUPAC Name2-chloro-5-[5-[(E)-[1-(4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCc1ccc(N2NC(=O)/C(=C\c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C2=O)cc1
InChIInChI=1S/C22H15ClN2O5/c1-12-2-5-14(6-3-12)25-21(27)17(20(26)24-25)11-15-7-9-19(30-15)13-4-8-18(23)16(10-13)22(28)29/h2-11H,1H3,(H,24,26)(H,28,29)/b17-11+
InChIKeyOAASFLBFRZAVEU-GZTJUZNOSA-N
XLogP4.07
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.82
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-chloro-5-[5-[(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate
CID 21231152
methyl 4-[4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate
CID 3898381
methyl 4-[(4E)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate
CID 1007541
4-[5-[(E)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 6367665
5-[5-[[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 75072849
2-[5-[(E)-[1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 73253725
4-[5-[(E)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 98454989
3-[5-[[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid
CID 71820251
2-chloro-5-[(4Z)-4-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5343286
3-[5-[[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 3892066
3-[5-[(E)-[1-(3-chloro-4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 1273139
2-chloro-5-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 1341141

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[(E)-[1-(4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[5-[(E)-[1-(4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid (CID 92898695) is 2-chloro-5-[5-[(E)-[1-(4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[5-[(E)-[1-(4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[5-[(E)-[1-(4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid is Cc1ccc(N2NC(=O)/C(=C\c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C2=O)cc1.
What is the InChIKey of 2-chloro-5-[5-[(E)-[1-(4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is OAASFLBFRZAVEU-GZTJUZNOSA-N. The full InChI is InChI=1S/C22H15ClN2O5/c1-12-2-5-14(6-3-12)25-21(27)17(20(26)24-25)11-15-7-9-19(30-15)13-4-8-18(23)16(10-13)22(28)29/h2-11H,1H3,(H,24,26)(H,28,29)/b17-11+.
What are the key properties of 2-chloro-5-[5-[(E)-[1-(4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?
2-chloro-5-[5-[(E)-[1-(4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 422.82 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[5-[(E)-[1-(4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 92898695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).