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

C31H25ClNNaO6 — CID 67080419

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

sodium 6-chloro-7-[4-[(1-phenoxy-2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 67080419) has the molecular formula C31H25ClNNaO6 and a molecular weight of 565.99 g/mol. Its IUPAC name is sodium 6-chloro-7-[4-[(1-phenoxy-2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

• Compound Name: sodium 6-chloro-7-[4-[(1-phenoxy-2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
• PubChem CID: 67080419
• Molecular Formula: C31H25ClNNaO6
• Molecular Weight: 565.99 g/mol
• Exact Mass: 565.13
• IUPAC Name: sodium 6-chloro-7-[4-[(1-phenoxy-2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
• SMILES: O=C(NC(Cc1ccccc1)Oc1ccccc1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)[O-])CCO3)cc1.[Na+]
• InChI: InChI=1S/C31H26ClNO6.Na/c32-26-18-25-24(31(35)36)15-16-37-27(25)19-28(26)38-23-13-11-21(12-14-23)30(34)33-29(17-20-7-3-1-4-8-20)39-22-9-5-2-6-10-22;/h1-14,18-19,24,29H,15-17H2,(H,33,34)(H,35,36);/q;+1/p-1
• InChIKey: YGZYKOGPJDHRJM-UHFFFAOYSA-M
• XLogP: 2.13
• TPSA: 96.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.99
LogP ≤ 5	2.13
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-[(1-phenoxy-2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?

The IUPAC name of sodium 6-chloro-7-[4-[(1-phenoxy-2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (CID 67080419) is sodium 6-chloro-7-[4-[(1-phenoxy-2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.

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

The canonical SMILES for sodium 6-chloro-7-[4-[(1-phenoxy-2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is O=C(NC(Cc1ccccc1)Oc1ccccc1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)[O-])CCO3)cc1.[Na+].

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

The InChIKey is YGZYKOGPJDHRJM-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H26ClNO6.Na/c32-26-18-25-24(31(35)36)15-16-37-27(25)19-28(26)38-23-13-11-21(12-14-23)30(34)33-29(17-20-7-3-1-4-8-20)39-22-9-5-2-6-10-22;/h1-14,18-19,24,29H,15-17H2,(H,33,34)(H,35,36);/q;+1/p-1.

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

sodium 6-chloro-7-[4-[(1-phenoxy-2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 565.99 g/mol, XLogP of 2.13, 9 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-[(1-phenoxy-2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 67080419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).