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

C31H24Cl2NNaO6 — CID 87293652

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

sodium 6-chloro-7-[4-[(3-chlorophenoxy)-(2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 87293652) has the molecular formula C31H24Cl2NNaO6 and a molecular weight of 600.43 g/mol. Its IUPAC name is sodium 6-chloro-7-[4-[(3-chlorophenoxy)-(2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

• Compound Name: sodium 6-chloro-7-[4-[(3-chlorophenoxy)-(2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
• PubChem CID: 87293652
• Molecular Formula: C31H24Cl2NNaO6
• Molecular Weight: 600.43 g/mol
• Exact Mass: 599.09
• IUPAC Name: sodium 6-chloro-7-[4-[(3-chlorophenoxy)-(2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
• SMILES: O=C([O-])C1CCOc2cc(Oc3ccc(C(=O)N(CCc4ccccc4)Oc4cccc(Cl)c4)cc3)c(Cl)cc21.[Na+]
• InChI: InChI=1S/C31H25Cl2NO6.Na/c32-22-7-4-8-24(17-22)40-34(15-13-20-5-2-1-3-6-20)30(35)21-9-11-23(12-10-21)39-29-19-28-26(18-27(29)33)25(31(36)37)14-16-38-28;/h1-12,17-19,25H,13-16H2,(H,36,37);/q;+1/p-1
• InChIKey: FRRKPFPUSOJZHX-UHFFFAOYSA-M
• XLogP: 3.08
• TPSA: 88.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.43
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of sodium 6-chloro-7-[4-[(3-chlorophenoxy)-(2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (CID 87293652) is sodium 6-chloro-7-[4-[(3-chlorophenoxy)-(2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.

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

The canonical SMILES for sodium 6-chloro-7-[4-[(3-chlorophenoxy)-(2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is O=C([O-])C1CCOc2cc(Oc3ccc(C(=O)N(CCc4ccccc4)Oc4cccc(Cl)c4)cc3)c(Cl)cc21.[Na+].

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

The InChIKey is FRRKPFPUSOJZHX-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H25Cl2NO6.Na/c32-22-7-4-8-24(17-22)40-34(15-13-20-5-2-1-3-6-20)30(35)21-9-11-23(12-10-21)39-29-19-28-26(18-27(29)33)25(31(36)37)14-16-38-28;/h1-12,17-19,25H,13-16H2,(H,36,37);/q;+1/p-1.

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

sodium 6-chloro-7-[4-[(3-chlorophenoxy)-(2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 600.43 g/mol, XLogP of 3.08, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 6-chloro-7-[4-[(3-chlorophenoxy)-(2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 87293652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).