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

C29H24NNaO5 — CID 140923710

IUPACsodium 5-[(1S)-1-(4-methoxyphenyl)ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate
SMILESCOc1ccc([C@H](C)Oc2ccc(C)c3nc(-c4oc5ccccc5c4C)cc(C(=O)[O-])c23)cc1.[Na+]
InChIInChI=1S/C29H25NO5.Na/c1-16-9-14-25(34-18(3)19-10-12-20(33-4)13-11-19)26-22(29(31)32)15-23(30-27(16)26)28-17(2)21-7-5-6-8-24(21)35-28;/h5-15,18H,1-4H3,(H,31,32);/q;+1/p-1/t18-;/m0./s1
InChIKeyVNWVGYNGVMDQBD-FERBBOLQSA-M
MW489.50 g/mol
LogP2.78
Rot. Bonds6

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

sodium 5-[(1S)-1-(4-methoxyphenyl)ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate (PubChem CID 140923710) has the molecular formula C29H24NNaO5 and a molecular weight of 489.50 g/mol. Its IUPAC name is sodium 5-[(1S)-1-(4-methoxyphenyl)ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate.

Molecular Properties

Compound Namesodium 5-[(1S)-1-(4-methoxyphenyl)ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate
PubChem CID140923710
Molecular FormulaC29H24NNaO5
Molecular Weight489.50 g/mol
Exact Mass489.16
IUPAC Namesodium 5-[(1S)-1-(4-methoxyphenyl)ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate
SMILESCOc1ccc([C@H](C)Oc2ccc(C)c3nc(-c4oc5ccccc5c4C)cc(C(=O)[O-])c23)cc1.[Na+]
InChIInChI=1S/C29H25NO5.Na/c1-16-9-14-25(34-18(3)19-10-12-20(33-4)13-11-19)26-22(29(31)32)15-23(30-27(16)26)28-17(2)21-7-5-6-8-24(21)35-28;/h5-15,18H,1-4H3,(H,31,32);/q;+1/p-1/t18-;/m0./s1
InChIKeyVNWVGYNGVMDQBD-FERBBOLQSA-M
XLogP2.78
TPSA84.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 5-[(1S)-1-(4-methoxyphenyl)ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate?
The IUPAC name of sodium 5-[(1S)-1-(4-methoxyphenyl)ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate (CID 140923710) is sodium 5-[(1S)-1-(4-methoxyphenyl)ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate.
What is the SMILES notation for sodium 5-[(1S)-1-(4-methoxyphenyl)ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate?
The canonical SMILES for sodium 5-[(1S)-1-(4-methoxyphenyl)ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate is COc1ccc([C@H](C)Oc2ccc(C)c3nc(-c4oc5ccccc5c4C)cc(C(=O)[O-])c23)cc1.[Na+].
What is the InChIKey of sodium 5-[(1S)-1-(4-methoxyphenyl)ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate?
The InChIKey is VNWVGYNGVMDQBD-FERBBOLQSA-M. The full InChI is InChI=1S/C29H25NO5.Na/c1-16-9-14-25(34-18(3)19-10-12-20(33-4)13-11-19)26-22(29(31)32)15-23(30-27(16)26)28-17(2)21-7-5-6-8-24(21)35-28;/h5-15,18H,1-4H3,(H,31,32);/q;+1/p-1/t18-;/m0./s1.
What are the key properties of sodium 5-[(1S)-1-(4-methoxyphenyl)ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate?
sodium 5-[(1S)-1-(4-methoxyphenyl)ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate has a molecular weight of 489.50 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[(1S)-1-(4-methoxyphenyl)ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate is sourced from PubChem (CID 140923710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).