sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylate

C29H21F3NNaO6S — CID 145293233

IUPACsodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylate
SMILESCc1c(-c2cc(C(=O)[O-])c3c(OC(C)c4ccc(S(=O)(=O)C(F)(F)F)cc4)ccc(C)c3n2)oc2ccccc12.[Na+]
InChIInChI=1S/C29H22F3NO6S.Na/c1-15-8-13-24(38-17(3)18-9-11-19(12-10-18)40(36,37)29(30,31)32)25-21(28(34)35)14-22(33-26(15)25)27-16(2)20-6-4-5-7-23(20)39-27;/h4-14,17H,1-3H3,(H,34,35);/q;+1/p-1
InChIKeyXPEUVBXQHRYQDT-UHFFFAOYSA-M
MW591.54 g/mol
LogP3.07
Rot. Bonds6

About sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylate

sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylate (PubChem CID 145293233) has the molecular formula C29H21F3NNaO6S and a molecular weight of 591.54 g/mol. Its IUPAC name is sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylate.

Molecular Properties

Compound Namesodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylate
PubChem CID145293233
Molecular FormulaC29H21F3NNaO6S
Molecular Weight591.54 g/mol
Exact Mass591.09
IUPAC Namesodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylate
SMILESCc1c(-c2cc(C(=O)[O-])c3c(OC(C)c4ccc(S(=O)(=O)C(F)(F)F)cc4)ccc(C)c3n2)oc2ccccc12.[Na+]
InChIInChI=1S/C29H22F3NO6S.Na/c1-15-8-13-24(38-17(3)18-9-11-19(12-10-18)40(36,37)29(30,31)32)25-21(28(34)35)14-22(33-26(15)25)27-16(2)20-6-4-5-7-23(20)39-27;/h4-14,17H,1-3H3,(H,34,35);/q;+1/p-1
InChIKeyXPEUVBXQHRYQDT-UHFFFAOYSA-M
XLogP3.07
TPSA109.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.54
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylate?
The IUPAC name of sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylate (CID 145293233) is sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylate.
What is the SMILES notation for sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylate?
The canonical SMILES for sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylate is Cc1c(-c2cc(C(=O)[O-])c3c(OC(C)c4ccc(S(=O)(=O)C(F)(F)F)cc4)ccc(C)c3n2)oc2ccccc12.[Na+].
What is the InChIKey of sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylate?
The InChIKey is XPEUVBXQHRYQDT-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H22F3NO6S.Na/c1-15-8-13-24(38-17(3)18-9-11-19(12-10-18)40(36,37)29(30,31)32)25-21(28(34)35)14-22(33-26(15)25)27-16(2)20-6-4-5-7-23(20)39-27;/h4-14,17H,1-3H3,(H,34,35);/q;+1/p-1.
What are the key properties of sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylate?
sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylate has a molecular weight of 591.54 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[1-[4-(trifluoromethylsulfonyl)phenyl]ethoxy]quinoline-4-carboxylate is sourced from PubChem (CID 145293233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).