1-(3-bromo-4-methylphenyl)-2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]ethanone;carbon dioxide

C26H26BrNO4S — CID 123764362

About 1-(3-bromo-4-methylphenyl)-2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]ethanone;carbon dioxide

1-(3-bromo-4-methylphenyl)-2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]ethanone;carbon dioxide (PubChem CID 123764362) has the molecular formula C26H26BrNO4S and a molecular weight of 528.47 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]ethanone;carbon dioxide.

Molecular Properties

• Compound Name: 1-(3-bromo-4-methylphenyl)-2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]ethanone;carbon dioxide
• PubChem CID: 123764362
• Molecular Formula: C26H26BrNO4S
• Molecular Weight: 528.47 g/mol
• Exact Mass: 527.08
• IUPAC Name: 1-(3-bromo-4-methylphenyl)-2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]ethanone;carbon dioxide
• SMILES: C/C(=N\CC(=O)c1ccc(C)c(Br)c1)c1csc(-c2ccc(C(C)(C)C)cc2)c1O.O=C=O
• InChI: InChI=1S/C25H26BrNO2S.CO2/c1-15-6-7-18(12-21(15)26)22(28)13-27-16(2)20-14-30-24(23(20)29)17-8-10-19(11-9-17)25(3,4)5;2-1-3/h6-12,14,29H,13H2,1-5H3;/b27-16+
• InChIKey: XMBWVEGJEYKQPZ-JTCQIRNMSA-N
• XLogP: 6.60
• TPSA: 83.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.47
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]ethanone;carbon dioxide?

The IUPAC name of 1-(3-bromo-4-methylphenyl)-2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]ethanone;carbon dioxide (CID 123764362) is 1-(3-bromo-4-methylphenyl)-2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]ethanone;carbon dioxide.

What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]ethanone;carbon dioxide?

The canonical SMILES for 1-(3-bromo-4-methylphenyl)-2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]ethanone;carbon dioxide is C/C(=N\CC(=O)c1ccc(C)c(Br)c1)c1csc(-c2ccc(C(C)(C)C)cc2)c1O.O=C=O.

What is the InChIKey of 1-(3-bromo-4-methylphenyl)-2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]ethanone;carbon dioxide?

The InChIKey is XMBWVEGJEYKQPZ-JTCQIRNMSA-N. The full InChI is InChI=1S/C25H26BrNO2S.CO2/c1-15-6-7-18(12-21(15)26)22(28)13-27-16(2)20-14-30-24(23(20)29)17-8-10-19(11-9-17)25(3,4)5;2-1-3/h6-12,14,29H,13H2,1-5H3;/b27-16+;.

What are the key properties of 1-(3-bromo-4-methylphenyl)-2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]ethanone;carbon dioxide?

1-(3-bromo-4-methylphenyl)-2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]ethanone;carbon dioxide has a molecular weight of 528.47 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromo-4-methylphenyl)-2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]ethanone;carbon dioxide is sourced from PubChem (CID 123764362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).