sodium 7-[4-[(1-bromo-2-phenylethyl)carbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate

C25H20BrClNNaO5 — CID 67080467

About sodium 7-[4-[(1-bromo-2-phenylethyl)carbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate

sodium 7-[4-[(1-bromo-2-phenylethyl)carbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 67080467) has the molecular formula C25H20BrClNNaO5 and a molecular weight of 552.78 g/mol. Its IUPAC name is sodium 7-[4-[(1-bromo-2-phenylethyl)carbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

• Compound Name: sodium 7-[4-[(1-bromo-2-phenylethyl)carbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate
• PubChem CID: 67080467
• Molecular Formula: C25H20BrClNNaO5
• Molecular Weight: 552.78 g/mol
• Exact Mass: 551.01
• IUPAC Name: sodium 7-[4-[(1-bromo-2-phenylethyl)carbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate
• SMILES: O=C(NC(Br)Cc1ccccc1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)[O-])CCO3)cc1.[Na+]
• InChI: InChI=1S/C25H21BrClNO5.Na/c26-23(12-15-4-2-1-3-5-15)28-24(29)16-6-8-17(9-7-16)33-22-14-21-19(13-20(22)27)18(25(30)31)10-11-32-21;/h1-9,13-14,18,23H,10-12H2,(H,28,29)(H,30,31);/q;+1/p-1
• InChIKey: SDJIUKMQOHANOS-UHFFFAOYSA-M
• XLogP: 1.45
• TPSA: 87.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.78
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 7-[4-[(1-bromo-2-phenylethyl)carbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate?

The IUPAC name of sodium 7-[4-[(1-bromo-2-phenylethyl)carbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate (CID 67080467) is sodium 7-[4-[(1-bromo-2-phenylethyl)carbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate.

What is the SMILES notation for sodium 7-[4-[(1-bromo-2-phenylethyl)carbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate?

The canonical SMILES for sodium 7-[4-[(1-bromo-2-phenylethyl)carbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate is O=C(NC(Br)Cc1ccccc1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)[O-])CCO3)cc1.[Na+].

What is the InChIKey of sodium 7-[4-[(1-bromo-2-phenylethyl)carbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate?

The InChIKey is SDJIUKMQOHANOS-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H21BrClNO5.Na/c26-23(12-15-4-2-1-3-5-15)28-24(29)16-6-8-17(9-7-16)33-22-14-21-19(13-20(22)27)18(25(30)31)10-11-32-21;/h1-9,13-14,18,23H,10-12H2,(H,28,29)(H,30,31);/q;+1/p-1.

What are the key properties of sodium 7-[4-[(1-bromo-2-phenylethyl)carbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate?

sodium 7-[4-[(1-bromo-2-phenylethyl)carbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 552.78 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 7-[4-[(1-bromo-2-phenylethyl)carbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 67080467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).