3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(2H-tetrazol-5-ylmethoxy)benzoate;bis(2-[[3-[[3-(4H-triazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline)

C103H84N14O16 — CID 159872190

IUPAC3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(2H-tetrazol-5-ylmethoxy)benzoate;bis(2-[[3-[[3-(4H-triazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline)
SMILESCOC(=O)c1ccc(COc2cccc(OCc3ccc4ccccc4n3)c2)c(OCc2nn[nH]n2)c1.O=C(O)COc1cc(C(=O)O)ccc1COc1cccc(OCc2ccc3ccccc3n2)c1.c1cc(OCc2cccc(C3=NN=NC3)c2)cc(OCc2ccc3ccccc3n2)c1.c1cc(OCc2cccc(C3=NN=NC3)c2)cc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C27H23N5O5.C26H21NO7.2C25H20N4O2/c1-34-27(33)19-9-10-20(25(13-19)37-17-26-29-31-32-30-26)15-35-22-6-4-7-23(14-22)36-16-21-12-11-18-5-2-3-8-24(18)28-21;28-25(29)16-34-24-12-18(26(30)31)8-9-19(24)14-32-21-5-3-6-22(13-21)33-15-20-11-10-17-4-1-2-7-23(17)27-20;2*1-2-10-24-19(6-1)11-12-21(27-24)17-31-23-9-4-8-22(14-23)30-16-18-5-3-7-20(13-18)25-15-26-29-28-25/h2-14H,15-17H2,1H3,(H,29,30,31,32);1-13H,14-16H2,(H,28,29)(H,30,31);2*1-14H,15-17H2
InChIKeyNSMLJCALSKGBEH-UHFFFAOYSA-N
MW1773.89 g/mol
LogP19.95
Rot. Bonds34

About 3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(2H-tetrazol-5-ylmethoxy)benzoate;bis(2-[[3-[[3-(4H-triazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline)

3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(2H-tetrazol-5-ylmethoxy)benzoate;bis(2-[[3-[[3-(4H-triazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline) (PubChem CID 159872190) has the molecular formula C103H84N14O16 and a molecular weight of 1773.89 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(2H-tetrazol-5-ylmethoxy)benzoate;bis(2-[[3-[[3-(4H-triazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline).

Molecular Properties

Compound Name3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(2H-tetrazol-5-ylmethoxy)benzoate;bis(2-[[3-[[3-(4H-triazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline)
PubChem CID159872190
Molecular FormulaC103H84N14O16
Molecular Weight1773.89 g/mol
Exact Mass1772.62
IUPAC Name3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(2H-tetrazol-5-ylmethoxy)benzoate;bis(2-[[3-[[3-(4H-triazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline)
SMILESCOC(=O)c1ccc(COc2cccc(OCc3ccc4ccccc4n3)c2)c(OCc2nn[nH]n2)c1.O=C(O)COc1cc(C(=O)O)ccc1COc1cccc(OCc2ccc3ccccc3n2)c1.c1cc(OCc2cccc(C3=NN=NC3)c2)cc(OCc2ccc3ccccc3n2)c1.c1cc(OCc2cccc(C3=NN=NC3)c2)cc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C27H23N5O5.C26H21NO7.2C25H20N4O2/c1-34-27(33)19-9-10-20(25(13-19)37-17-26-29-31-32-30-26)15-35-22-6-4-7-23(14-22)36-16-21-12-11-18-5-2-3-8-24(18)28-21;28-25(29)16-34-24-12-18(26(30)31)8-9-19(24)14-32-21-5-3-6-22(13-21)33-15-20-11-10-17-4-1-2-7-23(17)27-20;2*1-2-10-24-19(6-1)11-12-21(27-24)17-31-23-9-4-8-22(14-23)30-16-18-5-3-7-20(13-18)25-15-26-29-28-25/h2-14H,15-17H2,1H3,(H,29,30,31,32);1-13H,14-16H2,(H,28,29)(H,30,31);2*1-14H,15-17H2
InChIKeyNSMLJCALSKGBEH-UHFFFAOYSA-N
XLogP19.95
TPSA373.38 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds34
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001773.89
LogP ≤ 519.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Analyze 3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(2H-tetrazol-5-ylmethoxy)benzoate;bis(2-[[3-[[3-(4H-triazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(2H-tetrazol-5-ylmethoxy)benzoate;bis(2-[[3-[[3-(4H-triazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline)?
The IUPAC name of 3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(2H-tetrazol-5-ylmethoxy)benzoate;bis(2-[[3-[[3-(4H-triazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline) (CID 159872190) is 3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(2H-tetrazol-5-ylmethoxy)benzoate;bis(2-[[3-[[3-(4H-triazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline).
What is the SMILES notation for 3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(2H-tetrazol-5-ylmethoxy)benzoate;bis(2-[[3-[[3-(4H-triazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline)?
The canonical SMILES for 3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(2H-tetrazol-5-ylmethoxy)benzoate;bis(2-[[3-[[3-(4H-triazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline) is COC(=O)c1ccc(COc2cccc(OCc3ccc4ccccc4n3)c2)c(OCc2nn[nH]n2)c1.O=C(O)COc1cc(C(=O)O)ccc1COc1cccc(OCc2ccc3ccccc3n2)c1.c1cc(OCc2cccc(C3=NN=NC3)c2)cc(OCc2ccc3ccccc3n2)c1.c1cc(OCc2cccc(C3=NN=NC3)c2)cc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of 3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(2H-tetrazol-5-ylmethoxy)benzoate;bis(2-[[3-[[3-(4H-triazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline)?
The InChIKey is NSMLJCALSKGBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O5.C26H21NO7.2C25H20N4O2/c1-34-27(33)19-9-10-20(25(13-19)37-17-26-29-31-32-30-26)15-35-22-6-4-7-23(14-22)36-16-21-12-11-18-5-2-3-8-24(18)28-21;28-25(29)16-34-24-12-18(26(30)31)8-9-19(24)14-32-21-5-3-6-22(13-21)33-15-20-11-10-17-4-1-2-7-23(17)27-20;2*1-2-10-24-19(6-1)11-12-21(27-24)17-31-23-9-4-8-22(14-23)30-16-18-5-3-7-20(13-18)25-15-26-29-28-25/h2-14H,15-17H2,1H3,(H,29,30,31,32);1-13H,14-16H2,(H,28,29)(H,30,31);2*1-14H,15-17H2.
What are the key properties of 3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(2H-tetrazol-5-ylmethoxy)benzoate;bis(2-[[3-[[3-(4H-triazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline)?
3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(2H-tetrazol-5-ylmethoxy)benzoate;bis(2-[[3-[[3-(4H-triazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline) has a molecular weight of 1773.89 g/mol, XLogP of 19.95, 34 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(2H-tetrazol-5-ylmethoxy)benzoate;bis(2-[[3-[[3-(4H-triazol-5-yl)phenyl]methoxy]phenoxy]methyl]quinoline) is sourced from PubChem (CID 159872190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).