3-[(4Z)-4-[[2,3-dibromo-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

C24H22Br2N2O7 — CID 22307043

About 3-[(4Z)-4-[[2,3-dibromo-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

3-[(4Z)-4-[[2,3-dibromo-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 22307043) has the molecular formula C24H22Br2N2O7 and a molecular weight of 610.25 g/mol. Its IUPAC name is 3-[(4Z)-4-[[2,3-dibromo-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(4Z)-4-[[2,3-dibromo-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
• PubChem CID: 22307043
• Molecular Formula: C24H22Br2N2O7
• Molecular Weight: 610.25 g/mol
• Exact Mass: 607.98
• IUPAC Name: 3-[(4Z)-4-[[2,3-dibromo-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
• SMILES: CCOC(=O)COc1c(OCC)cc(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2C)c(Br)c1Br
• InChI: InChI=1S/C24H22Br2N2O7/c1-4-33-18-11-15(20(25)21(26)22(18)35-12-19(29)34-5-2)10-17-13(3)27-28(23(17)30)16-8-6-7-14(9-16)24(31)32/h6-11H,4-5,12H2,1-3H3,(H,31,32)/b17-10-
• InChIKey: ASLYNZYNWBNKGF-YVLHZVERSA-N
• XLogP: 5.06
• TPSA: 114.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.25
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4Z)-4-[[2,3-dibromo-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?

The IUPAC name of 3-[(4Z)-4-[[2,3-dibromo-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 22307043) is 3-[(4Z)-4-[[2,3-dibromo-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

What is the SMILES notation for 3-[(4Z)-4-[[2,3-dibromo-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?

The canonical SMILES for 3-[(4Z)-4-[[2,3-dibromo-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is CCOC(=O)COc1c(OCC)cc(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2C)c(Br)c1Br.

What is the InChIKey of 3-[(4Z)-4-[[2,3-dibromo-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?

The InChIKey is ASLYNZYNWBNKGF-YVLHZVERSA-N. The full InChI is InChI=1S/C24H22Br2N2O7/c1-4-33-18-11-15(20(25)21(26)22(18)35-12-19(29)34-5-2)10-17-13(3)27-28(23(17)30)16-8-6-7-14(9-16)24(31)32/h6-11H,4-5,12H2,1-3H3,(H,31,32)/b17-10-.

What are the key properties of 3-[(4Z)-4-[[2,3-dibromo-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?

3-[(4Z)-4-[[2,3-dibromo-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 610.25 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4Z)-4-[[2,3-dibromo-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 22307043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).