sodium;N-[2-(4-bromo-2-chlorophenyl)ethyl]formamide;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate

C26H23BrCl2NNaO5 — CID 143918938

About sodium;N-[2-(4-bromo-2-chlorophenyl)ethyl]formamide;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate

sodium;N-[2-(4-bromo-2-chlorophenyl)ethyl]formamide;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 143918938) has the molecular formula C26H23BrCl2NNaO5 and a molecular weight of 603.27 g/mol. Its IUPAC name is sodium;N-[2-(4-bromo-2-chlorophenyl)ethyl]formamide;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

• Compound Name: sodium;N-[2-(4-bromo-2-chlorophenyl)ethyl]formamide;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate
• PubChem CID: 143918938
• Molecular Formula: C26H23BrCl2NNaO5
• Molecular Weight: 603.27 g/mol
• Exact Mass: 601.00
• IUPAC Name: sodium;N-[2-(4-bromo-2-chlorophenyl)ethyl]formamide;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate
• SMILES: Cc1ccc(Oc2cc3c(cc2Cl)C(C(=O)[O-])CCO3)cc1.O=CNCCc1ccc(Br)cc1Cl.[Na+]
• InChI: InChI=1S/C17H15ClO4.C9H9BrClNO.Na/c1-10-2-4-11(5-3-10)22-16-9-15-13(8-14(16)18)12(17(19)20)6-7-21-15;10-8-2-1-7(9(11)5-8)3-4-12-6-13;/h2-5,8-9,12H,6-7H2,1H3,(H,19,20);1-2,5-6H,3-4H2,(H,12,13);/q;;+1/p-1
• InChIKey: SZJQVAXOZYEKBP-UHFFFAOYSA-M
• XLogP: 2.45
• TPSA: 87.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.27
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;N-[2-(4-bromo-2-chlorophenyl)ethyl]formamide;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate?

The IUPAC name of sodium;N-[2-(4-bromo-2-chlorophenyl)ethyl]formamide;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate (CID 143918938) is sodium;N-[2-(4-bromo-2-chlorophenyl)ethyl]formamide;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate.

What is the SMILES notation for sodium;N-[2-(4-bromo-2-chlorophenyl)ethyl]formamide;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate?

The canonical SMILES for sodium;N-[2-(4-bromo-2-chlorophenyl)ethyl]formamide;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate is Cc1ccc(Oc2cc3c(cc2Cl)C(C(=O)[O-])CCO3)cc1.O=CNCCc1ccc(Br)cc1Cl.[Na+].

What is the InChIKey of sodium;N-[2-(4-bromo-2-chlorophenyl)ethyl]formamide;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate?

The InChIKey is SZJQVAXOZYEKBP-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15ClO4.C9H9BrClNO.Na/c1-10-2-4-11(5-3-10)22-16-9-15-13(8-14(16)18)12(17(19)20)6-7-21-15;10-8-2-1-7(9(11)5-8)3-4-12-6-13;/h2-5,8-9,12H,6-7H2,1H3,(H,19,20);1-2,5-6H,3-4H2,(H,12,13);/q;;+1/p-1.

What are the key properties of sodium;N-[2-(4-bromo-2-chlorophenyl)ethyl]formamide;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate?

sodium;N-[2-(4-bromo-2-chlorophenyl)ethyl]formamide;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 603.27 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;N-[2-(4-bromo-2-chlorophenyl)ethyl]formamide;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 143918938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).