sodium;difluoromethoxycyclohexane;5-methoxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate

C28H28F2NNaO5 — CID 145293239

IUPACsodium;difluoromethoxycyclohexane;5-methoxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate
SMILESCOc1ccc(C)c2nc(-c3oc4ccccc4c3C)cc(C(=O)[O-])c12.FC(F)OC1CCCCC1.[Na+]
InChIInChI=1S/C21H17NO4.C7H12F2O.Na/c1-11-8-9-17(25-3)18-14(21(23)24)10-15(22-19(11)18)20-12(2)13-6-4-5-7-16(13)26-20;8-7(9)10-6-4-2-1-3-5-6;/h4-10H,1-3H3,(H,23,24);6-7H,1-5H2;/q;;+1/p-1
InChIKeyKRCBWMUVNOLORX-UHFFFAOYSA-M
MW519.52 g/mol
LogP3.20
Rot. Bonds5

About sodium;difluoromethoxycyclohexane;5-methoxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate

sodium;difluoromethoxycyclohexane;5-methoxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate (PubChem CID 145293239) has the molecular formula C28H28F2NNaO5 and a molecular weight of 519.52 g/mol. Its IUPAC name is sodium;difluoromethoxycyclohexane;5-methoxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate.

Molecular Properties

Compound Namesodium;difluoromethoxycyclohexane;5-methoxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate
PubChem CID145293239
Molecular FormulaC28H28F2NNaO5
Molecular Weight519.52 g/mol
Exact Mass519.18
IUPAC Namesodium;difluoromethoxycyclohexane;5-methoxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate
SMILESCOc1ccc(C)c2nc(-c3oc4ccccc4c3C)cc(C(=O)[O-])c12.FC(F)OC1CCCCC1.[Na+]
InChIInChI=1S/C21H17NO4.C7H12F2O.Na/c1-11-8-9-17(25-3)18-14(21(23)24)10-15(22-19(11)18)20-12(2)13-6-4-5-7-16(13)26-20;8-7(9)10-6-4-2-1-3-5-6;/h4-10H,1-3H3,(H,23,24);6-7H,1-5H2;/q;;+1/p-1
InChIKeyKRCBWMUVNOLORX-UHFFFAOYSA-M
XLogP3.20
TPSA84.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.52
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium;difluoromethoxycyclohexane;5-methoxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate?
The IUPAC name of sodium;difluoromethoxycyclohexane;5-methoxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate (CID 145293239) is sodium;difluoromethoxycyclohexane;5-methoxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate.
What is the SMILES notation for sodium;difluoromethoxycyclohexane;5-methoxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate?
The canonical SMILES for sodium;difluoromethoxycyclohexane;5-methoxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate is COc1ccc(C)c2nc(-c3oc4ccccc4c3C)cc(C(=O)[O-])c12.FC(F)OC1CCCCC1.[Na+].
What is the InChIKey of sodium;difluoromethoxycyclohexane;5-methoxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate?
The InChIKey is KRCBWMUVNOLORX-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H17NO4.C7H12F2O.Na/c1-11-8-9-17(25-3)18-14(21(23)24)10-15(22-19(11)18)20-12(2)13-6-4-5-7-16(13)26-20;8-7(9)10-6-4-2-1-3-5-6;/h4-10H,1-3H3,(H,23,24);6-7H,1-5H2;/q;;+1/p-1.
What are the key properties of sodium;difluoromethoxycyclohexane;5-methoxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate?
sodium;difluoromethoxycyclohexane;5-methoxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate has a molecular weight of 519.52 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;difluoromethoxycyclohexane;5-methoxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate is sourced from PubChem (CID 145293239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).