methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(1H-1,2,4-triazol-5-ylmethoxy)benzoate

C28H24N4O5 — CID 18727423

IUPACmethyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(1H-1,2,4-triazol-5-ylmethoxy)benzoate
SMILESCOC(=O)c1ccc(COc2cccc(OCc3ccc4ccccc4n3)c2)c(OCc2ncn[nH]2)c1
InChIInChI=1S/C28H24N4O5/c1-34-28(33)20-9-10-21(26(13-20)37-17-27-29-18-30-32-27)15-35-23-6-4-7-24(14-23)36-16-22-12-11-19-5-2-3-8-25(19)31-22/h2-14,18H,15-17H2,1H3,(H,29,30,32)
InChIKeyZYBTYCFERKJLCG-UHFFFAOYSA-N
MW496.52 g/mol
LogP4.88
Rot. Bonds10

About methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(1H-1,2,4-triazol-5-ylmethoxy)benzoate

methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(1H-1,2,4-triazol-5-ylmethoxy)benzoate (PubChem CID 18727423) has the molecular formula C28H24N4O5 and a molecular weight of 496.52 g/mol. Its IUPAC name is methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(1H-1,2,4-triazol-5-ylmethoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(1H-1,2,4-triazol-5-ylmethoxy)benzoate
PubChem CID18727423
Molecular FormulaC28H24N4O5
Molecular Weight496.52 g/mol
Exact Mass496.17
IUPAC Namemethyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(1H-1,2,4-triazol-5-ylmethoxy)benzoate
SMILESCOC(=O)c1ccc(COc2cccc(OCc3ccc4ccccc4n3)c2)c(OCc2ncn[nH]2)c1
InChIInChI=1S/C28H24N4O5/c1-34-28(33)20-9-10-21(26(13-20)37-17-27-29-18-30-32-27)15-35-23-6-4-7-24(14-23)36-16-22-12-11-19-5-2-3-8-25(19)31-22/h2-14,18H,15-17H2,1H3,(H,29,30,32)
InChIKeyZYBTYCFERKJLCG-UHFFFAOYSA-N
XLogP4.88
TPSA108.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(1H-1,2,4-triazol-5-ylmethoxy)benzoate with MolForge

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Related Compounds

7-[3-(Quinolin-2-ylmethoxy)-phenoxymethyl]-2-(1H-tetrazol-5-yl)-chroman-4-one
CID 15675885
4-[3-(Quinolin-2-ylmethoxy)-phenoxymethyl]-3-(1H-tetrazol-5-ylmethoxy)-benzoic acid methyl ester
CID 9827188
4-ethoxy-2-(4-fluoro-2-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide
CID 122431395
4-ethoxy-2-(5-fluoro-2-methoxyphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide
CID 122431456
4-ethoxy-2-(4-fluoro-2-methoxyphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide
CID 122431671
4-ethoxy-2-(5-fluoro-2-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide
CID 122431442
4-ethoxy-2-phenyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide
CID 122431459
4-ethoxy-2-(2-methoxyphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide
CID 134164652
1-[4-ethoxy-2-(4-fluoro-2-methoxyphenyl)quinolin-7-yl]-5-(1H-1,2,4-triazol-5-yl)pentan-1-one
CID 161817374
5-(7-(3-(quinolin-2-ylmethoxy)phenoxymethyl)-4-oxo-4H-1-benzopyran-2-yl)tetrazole
CID 14842367
2-[[3-[[2-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline
CID 18727383
2-[[3-[[3-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline
CID 18727388

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(1H-1,2,4-triazol-5-ylmethoxy)benzoate?
The IUPAC name of methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(1H-1,2,4-triazol-5-ylmethoxy)benzoate (CID 18727423) is methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(1H-1,2,4-triazol-5-ylmethoxy)benzoate.
What is the SMILES notation for methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(1H-1,2,4-triazol-5-ylmethoxy)benzoate?
The canonical SMILES for methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(1H-1,2,4-triazol-5-ylmethoxy)benzoate is COC(=O)c1ccc(COc2cccc(OCc3ccc4ccccc4n3)c2)c(OCc2ncn[nH]2)c1.
What is the InChIKey of methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(1H-1,2,4-triazol-5-ylmethoxy)benzoate?
The InChIKey is ZYBTYCFERKJLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O5/c1-34-28(33)20-9-10-21(26(13-20)37-17-27-29-18-30-32-27)15-35-23-6-4-7-24(14-23)36-16-22-12-11-19-5-2-3-8-25(19)31-22/h2-14,18H,15-17H2,1H3,(H,29,30,32).
What are the key properties of methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(1H-1,2,4-triazol-5-ylmethoxy)benzoate?
methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(1H-1,2,4-triazol-5-ylmethoxy)benzoate has a molecular weight of 496.52 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(1H-1,2,4-triazol-5-ylmethoxy)benzoate is sourced from PubChem (CID 18727423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).