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

C26H20ClF3NNaO6 — CID 67080972

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

sodium 6-chloro-7-[4-[[2-phenyl-1-(trifluoromethoxy)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 67080972) has the molecular formula C26H20ClF3NNaO6 and a molecular weight of 557.88 g/mol. Its IUPAC name is sodium 6-chloro-7-[4-[[2-phenyl-1-(trifluoromethoxy)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

• Compound Name: sodium 6-chloro-7-[4-[[2-phenyl-1-(trifluoromethoxy)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
• PubChem CID: 67080972
• Molecular Formula: C26H20ClF3NNaO6
• Molecular Weight: 557.88 g/mol
• Exact Mass: 557.08
• IUPAC Name: sodium 6-chloro-7-[4-[[2-phenyl-1-(trifluoromethoxy)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
• SMILES: O=C(NC(Cc1ccccc1)OC(F)(F)F)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)[O-])CCO3)cc1.[Na+]
• InChI: InChI=1S/C26H21ClF3NO6.Na/c27-20-13-19-18(25(33)34)10-11-35-21(19)14-22(20)36-17-8-6-16(7-9-17)24(32)31-23(37-26(28,29)30)12-15-4-2-1-3-5-15;/h1-9,13-14,18,23H,10-12H2,(H,31,32)(H,33,34);/q;+1/p-1
• InChIKey: DCNYRMHNILDRMJ-UHFFFAOYSA-M
• XLogP: 1.59
• TPSA: 96.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.88
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of sodium 6-chloro-7-[4-[[2-phenyl-1-(trifluoromethoxy)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (CID 67080972) is sodium 6-chloro-7-[4-[[2-phenyl-1-(trifluoromethoxy)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.

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

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

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

The InChIKey is DCNYRMHNILDRMJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H21ClF3NO6.Na/c27-20-13-19-18(25(33)34)10-11-35-21(19)14-22(20)36-17-8-6-16(7-9-17)24(32)31-23(37-26(28,29)30)12-15-4-2-1-3-5-15;/h1-9,13-14,18,23H,10-12H2,(H,31,32)(H,33,34);/q;+1/p-1.

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

sodium 6-chloro-7-[4-[[2-phenyl-1-(trifluoromethoxy)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 557.88 g/mol, XLogP of 1.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 6-chloro-7-[4-[[2-phenyl-1-(trifluoromethoxy)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 67080972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).