4-[[2-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]-4-bromophenoxy]methyl]benzoic acid

C41H34BrN3O6S — CID 126192443

About 4-[[2-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]-4-bromophenoxy]methyl]benzoic acid

4-[[2-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]-4-bromophenoxy]methyl]benzoic acid (PubChem CID 126192443) has the molecular formula C41H34BrN3O6S and a molecular weight of 776.71 g/mol. Its IUPAC name is 4-[[2-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]-4-bromophenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]-4-bromophenoxy]methyl]benzoic acid
• PubChem CID: 126192443
• Molecular Formula: C41H34BrN3O6S
• Molecular Weight: 776.71 g/mol
• Exact Mass: 775.14
• IUPAC Name: 4-[[2-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]-4-bromophenoxy]methyl]benzoic acid
• SMILES: C=C/C=C\C(=C/C)N1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(C(=O)O)cc2)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C41H34BrN3O6S/c1-3-5-16-33(4-2)45-39(48)34(24-31-23-32(42)21-22-35(31)51-25-27-17-19-30(20-18-27)40(49)50)38(47)44-41(45)52-26-36(46)43-37(28-12-8-6-9-13-28)29-14-10-7-11-15-29/h3-24,37H,1,25-26H2,2H3,(H,43,46)(H,49,50)/b16-5-,33-4+,34-24+
• InChIKey: YKNJKFQGDCFXHY-ISMPAJQOSA-N
• XLogP: 8.12
• TPSA: 125.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.71
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]-4-bromophenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]-4-bromophenoxy]methyl]benzoic acid (CID 126192443) is 4-[[2-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]-4-bromophenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[2-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]-4-bromophenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]-4-bromophenoxy]methyl]benzoic acid is C=C/C=C\C(=C/C)N1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(C(=O)O)cc2)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1.

What is the InChIKey of 4-[[2-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]-4-bromophenoxy]methyl]benzoic acid?

The InChIKey is YKNJKFQGDCFXHY-ISMPAJQOSA-N. The full InChI is InChI=1S/C41H34BrN3O6S/c1-3-5-16-33(4-2)45-39(48)34(24-31-23-32(42)21-22-35(31)51-25-27-17-19-30(20-18-27)40(49)50)38(47)44-41(45)52-26-36(46)43-37(28-12-8-6-9-13-28)29-14-10-7-11-15-29/h3-24,37H,1,25-26H2,2H3,(H,43,46)(H,49,50)/b16-5-,33-4+,34-24+.

What are the key properties of 4-[[2-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]-4-bromophenoxy]methyl]benzoic acid?

4-[[2-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]-4-bromophenoxy]methyl]benzoic acid has a molecular weight of 776.71 g/mol, XLogP of 8.12, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(E)-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-5-ylidene]methyl]-4-bromophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126192443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).