methane;5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylquinolin-8-ol;methyl 2-[8-hydroxy-2-(trifluoromethyl)quinolin-5-yl]-3H-benzimidazole-5-carboxylate

C39H34F3N5O6 — CID 160792378

IUPACmethane;5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylquinolin-8-ol;methyl 2-[8-hydroxy-2-(trifluoromethyl)quinolin-5-yl]-3H-benzimidazole-5-carboxylate
SMILESC.C.COC(=O)c1ccc2nc(-c3ccc(O)c4nc(C(F)(F)F)ccc34)[nH]c2c1.COc1ccc2oc(-c3ccc(O)c4nc(C)ccc34)nc2c1
InChIInChI=1S/C19H12F3N3O3.C18H14N2O3.2CH4/c1-28-18(27)9-2-5-12-13(8-9)24-17(23-12)11-3-6-14(26)16-10(11)4-7-15(25-16)19(20,21)22;1-10-3-5-12-13(6-7-15(21)17(12)19-10)18-20-14-9-11(22-2)4-8-16(14)23-18;;/h2-8,26H,1H3,(H,23,24);3-9,21H,1-2H3;2*1H4
InChIKeySBZLOBWSTAGHIP-UHFFFAOYSA-N
MW725.72 g/mol
LogP9.63
Rot. Bonds4

About methane;5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylquinolin-8-ol;methyl 2-[8-hydroxy-2-(trifluoromethyl)quinolin-5-yl]-3H-benzimidazole-5-carboxylate

methane;5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylquinolin-8-ol;methyl 2-[8-hydroxy-2-(trifluoromethyl)quinolin-5-yl]-3H-benzimidazole-5-carboxylate (PubChem CID 160792378) has the molecular formula C39H34F3N5O6 and a molecular weight of 725.72 g/mol. Its IUPAC name is methane;5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylquinolin-8-ol;methyl 2-[8-hydroxy-2-(trifluoromethyl)quinolin-5-yl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethane;5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylquinolin-8-ol;methyl 2-[8-hydroxy-2-(trifluoromethyl)quinolin-5-yl]-3H-benzimidazole-5-carboxylate
PubChem CID160792378
Molecular FormulaC39H34F3N5O6
Molecular Weight725.72 g/mol
Exact Mass725.25
IUPAC Namemethane;5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylquinolin-8-ol;methyl 2-[8-hydroxy-2-(trifluoromethyl)quinolin-5-yl]-3H-benzimidazole-5-carboxylate
SMILESC.C.COC(=O)c1ccc2nc(-c3ccc(O)c4nc(C(F)(F)F)ccc34)[nH]c2c1.COc1ccc2oc(-c3ccc(O)c4nc(C)ccc34)nc2c1
InChIInChI=1S/C19H12F3N3O3.C18H14N2O3.2CH4/c1-28-18(27)9-2-5-12-13(8-9)24-17(23-12)11-3-6-14(26)16-10(11)4-7-15(25-16)19(20,21)22;1-10-3-5-12-13(6-7-15(21)17(12)19-10)18-20-14-9-11(22-2)4-8-16(14)23-18;;/h2-8,26H,1H3,(H,23,24);3-9,21H,1-2H3;2*1H4
InChIKeySBZLOBWSTAGHIP-UHFFFAOYSA-N
XLogP9.63
TPSA156.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.72
LogP ≤ 59.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methane;5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylquinolin-8-ol;methyl 2-[8-hydroxy-2-(trifluoromethyl)quinolin-5-yl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of methane;5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylquinolin-8-ol;methyl 2-[8-hydroxy-2-(trifluoromethyl)quinolin-5-yl]-3H-benzimidazole-5-carboxylate (CID 160792378) is methane;5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylquinolin-8-ol;methyl 2-[8-hydroxy-2-(trifluoromethyl)quinolin-5-yl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methane;5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylquinolin-8-ol;methyl 2-[8-hydroxy-2-(trifluoromethyl)quinolin-5-yl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methane;5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylquinolin-8-ol;methyl 2-[8-hydroxy-2-(trifluoromethyl)quinolin-5-yl]-3H-benzimidazole-5-carboxylate is C.C.COC(=O)c1ccc2nc(-c3ccc(O)c4nc(C(F)(F)F)ccc34)[nH]c2c1.COc1ccc2oc(-c3ccc(O)c4nc(C)ccc34)nc2c1.
What is the InChIKey of methane;5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylquinolin-8-ol;methyl 2-[8-hydroxy-2-(trifluoromethyl)quinolin-5-yl]-3H-benzimidazole-5-carboxylate?
The InChIKey is SBZLOBWSTAGHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O3.C18H14N2O3.2CH4/c1-28-18(27)9-2-5-12-13(8-9)24-17(23-12)11-3-6-14(26)16-10(11)4-7-15(25-16)19(20,21)22;1-10-3-5-12-13(6-7-15(21)17(12)19-10)18-20-14-9-11(22-2)4-8-16(14)23-18;;/h2-8,26H,1H3,(H,23,24);3-9,21H,1-2H3;2*1H4.
What are the key properties of methane;5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylquinolin-8-ol;methyl 2-[8-hydroxy-2-(trifluoromethyl)quinolin-5-yl]-3H-benzimidazole-5-carboxylate?
methane;5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylquinolin-8-ol;methyl 2-[8-hydroxy-2-(trifluoromethyl)quinolin-5-yl]-3H-benzimidazole-5-carboxylate has a molecular weight of 725.72 g/mol, XLogP of 9.63, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methane;5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylquinolin-8-ol;methyl 2-[8-hydroxy-2-(trifluoromethyl)quinolin-5-yl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 160792378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).