sodium 6,8-dichloro-7-[4-[(6-chloroquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate

C26H16Cl3N2NaO5 — CID 67287600

About sodium 6,8-dichloro-7-[4-[(6-chloroquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate

sodium 6,8-dichloro-7-[4-[(6-chloroquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 67287600) has the molecular formula C26H16Cl3N2NaO5 and a molecular weight of 565.77 g/mol. Its IUPAC name is sodium 6,8-dichloro-7-[4-[(6-chloroquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

• Compound Name: sodium 6,8-dichloro-7-[4-[(6-chloroquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
• PubChem CID: 67287600
• Molecular Formula: C26H16Cl3N2NaO5
• Molecular Weight: 565.77 g/mol
• Exact Mass: 564.00
• IUPAC Name: sodium 6,8-dichloro-7-[4-[(6-chloroquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
• SMILES: O=C(Nc1ccc2cc(Cl)ccc2n1)c1ccc(Oc2c(Cl)cc3c(c2Cl)OCCC3C(=O)[O-])cc1.[Na+]
• InChI: InChI=1S/C26H17Cl3N2O5.Na/c27-15-4-7-20-14(11-15)3-8-21(30-20)31-25(32)13-1-5-16(6-2-13)36-24-19(28)12-18-17(26(33)34)9-10-35-23(18)22(24)29;/h1-8,11-12,17H,9-10H2,(H,33,34)(H,30,31,32);/q;+1/p-1
• InChIKey: WNGJQXGBOHBYEJ-UHFFFAOYSA-M
• XLogP: 2.86
• TPSA: 100.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.77
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of sodium 6,8-dichloro-7-[4-[(6-chloroquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?

The IUPAC name of sodium 6,8-dichloro-7-[4-[(6-chloroquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (CID 67287600) is sodium 6,8-dichloro-7-[4-[(6-chloroquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.

What is the SMILES notation for sodium 6,8-dichloro-7-[4-[(6-chloroquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?

The canonical SMILES for sodium 6,8-dichloro-7-[4-[(6-chloroquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is O=C(Nc1ccc2cc(Cl)ccc2n1)c1ccc(Oc2c(Cl)cc3c(c2Cl)OCCC3C(=O)[O-])cc1.[Na+].

What is the InChIKey of sodium 6,8-dichloro-7-[4-[(6-chloroquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?

The InChIKey is WNGJQXGBOHBYEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H17Cl3N2O5.Na/c27-15-4-7-20-14(11-15)3-8-21(30-20)31-25(32)13-1-5-16(6-2-13)36-24-19(28)12-18-17(26(33)34)9-10-35-23(18)22(24)29;/h1-8,11-12,17H,9-10H2,(H,33,34)(H,30,31,32);/q;+1/p-1.

What are the key properties of sodium 6,8-dichloro-7-[4-[(6-chloroquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?

sodium 6,8-dichloro-7-[4-[(6-chloroquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 565.77 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 6,8-dichloro-7-[4-[(6-chloroquinolin-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 67287600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).