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

C39H30F3N5O6 — CID 159995509

IUPAC5-methoxy-2-(8-methoxy-2-methylquinolin-5-yl)-1,3-benzoxazole;methyl 2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccc(OC)c4nc(C(F)(F)F)ccc34)[nH]c2c1.COc1ccc2oc(-c3ccc(OC)c4nc(C)ccc34)nc2c1
InChIInChI=1S/C20H14F3N3O3.C19H16N2O3/c1-28-15-7-4-12(11-5-8-16(20(21,22)23)26-17(11)15)18-24-13-6-3-10(19(27)29-2)9-14(13)25-18;1-11-4-6-13-14(7-9-17(23-3)18(13)20-11)19-21-15-10-12(22-2)5-8-16(15)24-19/h3-9H,1-2H3,(H,24,25);4-10H,1-3H3
InChIKeyOHMNFDDRRAUFNU-UHFFFAOYSA-N
MW721.69 g/mol
LogP8.96
Rot. Bonds6

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

5-methoxy-2-(8-methoxy-2-methylquinolin-5-yl)-1,3-benzoxazole;methyl 2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-3H-benzimidazole-5-carboxylate (PubChem CID 159995509) has the molecular formula C39H30F3N5O6 and a molecular weight of 721.69 g/mol. Its IUPAC name is 5-methoxy-2-(8-methoxy-2-methylquinolin-5-yl)-1,3-benzoxazole;methyl 2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name5-methoxy-2-(8-methoxy-2-methylquinolin-5-yl)-1,3-benzoxazole;methyl 2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-3H-benzimidazole-5-carboxylate
PubChem CID159995509
Molecular FormulaC39H30F3N5O6
Molecular Weight721.69 g/mol
Exact Mass721.21
IUPAC Name5-methoxy-2-(8-methoxy-2-methylquinolin-5-yl)-1,3-benzoxazole;methyl 2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccc(OC)c4nc(C(F)(F)F)ccc34)[nH]c2c1.COc1ccc2oc(-c3ccc(OC)c4nc(C)ccc34)nc2c1
InChIInChI=1S/C20H14F3N3O3.C19H16N2O3/c1-28-15-7-4-12(11-5-8-16(20(21,22)23)26-17(11)15)18-24-13-6-3-10(19(27)29-2)9-14(13)25-18;1-11-4-6-13-14(7-9-17(23-3)18(13)20-11)19-21-15-10-12(22-2)5-8-16(15)24-19/h3-9H,1-2H3,(H,24,25);4-10H,1-3H3
InChIKeyOHMNFDDRRAUFNU-UHFFFAOYSA-N
XLogP8.96
TPSA134.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.69
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(8-methoxy-2-methylquinolin-5-yl)-1,3-benzoxazole;methyl 2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of 5-methoxy-2-(8-methoxy-2-methylquinolin-5-yl)-1,3-benzoxazole;methyl 2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-3H-benzimidazole-5-carboxylate (CID 159995509) is 5-methoxy-2-(8-methoxy-2-methylquinolin-5-yl)-1,3-benzoxazole;methyl 2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for 5-methoxy-2-(8-methoxy-2-methylquinolin-5-yl)-1,3-benzoxazole;methyl 2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for 5-methoxy-2-(8-methoxy-2-methylquinolin-5-yl)-1,3-benzoxazole;methyl 2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(-c3ccc(OC)c4nc(C(F)(F)F)ccc34)[nH]c2c1.COc1ccc2oc(-c3ccc(OC)c4nc(C)ccc34)nc2c1.
What is the InChIKey of 5-methoxy-2-(8-methoxy-2-methylquinolin-5-yl)-1,3-benzoxazole;methyl 2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-3H-benzimidazole-5-carboxylate?
The InChIKey is OHMNFDDRRAUFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O3.C19H16N2O3/c1-28-15-7-4-12(11-5-8-16(20(21,22)23)26-17(11)15)18-24-13-6-3-10(19(27)29-2)9-14(13)25-18;1-11-4-6-13-14(7-9-17(23-3)18(13)20-11)19-21-15-10-12(22-2)5-8-16(15)24-19/h3-9H,1-2H3,(H,24,25);4-10H,1-3H3.
What are the key properties of 5-methoxy-2-(8-methoxy-2-methylquinolin-5-yl)-1,3-benzoxazole;methyl 2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-3H-benzimidazole-5-carboxylate?
5-methoxy-2-(8-methoxy-2-methylquinolin-5-yl)-1,3-benzoxazole;methyl 2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-3H-benzimidazole-5-carboxylate has a molecular weight of 721.69 g/mol, XLogP of 8.96, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(8-methoxy-2-methylquinolin-5-yl)-1,3-benzoxazole;methyl 2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 159995509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).