2-ethyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid

C51H44N2O8 — CID 70097648

IUPAC2-ethyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid
SMILESCCc1c(COc2cccc(OCc3ccc4ccccc4n3)c2)cccc1C(=O)O.Cc1c(COc2cccc(OCc3ccc4ccccc4n3)c2)cccc1C(=O)O
InChIInChI=1S/C26H23NO4.C25H21NO4/c1-2-23-19(8-5-11-24(23)26(28)29)16-30-21-9-6-10-22(15-21)31-17-20-14-13-18-7-3-4-12-25(18)27-20;1-17-19(7-4-10-23(17)25(27)28)15-29-21-8-5-9-22(14-21)30-16-20-13-12-18-6-2-3-11-24(18)26-20/h3-15H,2,16-17H2,1H3,(H,28,29);2-14H,15-16H2,1H3,(H,27,28)
InChIKeyBZVYNHOUPWKBTM-UHFFFAOYSA-N
MW812.92 g/mol
LogP11.05
Rot. Bonds15

About 2-ethyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid

2-ethyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid (PubChem CID 70097648) has the molecular formula C51H44N2O8 and a molecular weight of 812.92 g/mol. Its IUPAC name is 2-ethyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name2-ethyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid
PubChem CID70097648
Molecular FormulaC51H44N2O8
Molecular Weight812.92 g/mol
Exact Mass812.31
IUPAC Name2-ethyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid
SMILESCCc1c(COc2cccc(OCc3ccc4ccccc4n3)c2)cccc1C(=O)O.Cc1c(COc2cccc(OCc3ccc4ccccc4n3)c2)cccc1C(=O)O
InChIInChI=1S/C26H23NO4.C25H21NO4/c1-2-23-19(8-5-11-24(23)26(28)29)16-30-21-9-6-10-22(15-21)31-17-20-14-13-18-7-3-4-12-25(18)27-20;1-17-19(7-4-10-23(17)25(27)28)15-29-21-8-5-9-22(14-21)30-16-20-13-12-18-6-2-3-11-24(18)26-20/h3-15H,2,16-17H2,1H3,(H,28,29);2-14H,15-16H2,1H3,(H,27,28)
InChIKeyBZVYNHOUPWKBTM-UHFFFAOYSA-N
XLogP11.05
TPSA137.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.92
LogP ≤ 511.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid?
The IUPAC name of 2-ethyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid (CID 70097648) is 2-ethyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 2-ethyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid?
The canonical SMILES for 2-ethyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid is CCc1c(COc2cccc(OCc3ccc4ccccc4n3)c2)cccc1C(=O)O.Cc1c(COc2cccc(OCc3ccc4ccccc4n3)c2)cccc1C(=O)O.
What is the InChIKey of 2-ethyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid?
The InChIKey is BZVYNHOUPWKBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4.C25H21NO4/c1-2-23-19(8-5-11-24(23)26(28)29)16-30-21-9-6-10-22(15-21)31-17-20-14-13-18-7-3-4-12-25(18)27-20;1-17-19(7-4-10-23(17)25(27)28)15-29-21-8-5-9-22(14-21)30-16-20-13-12-18-6-2-3-11-24(18)26-20/h3-15H,2,16-17H2,1H3,(H,28,29);2-14H,15-16H2,1H3,(H,27,28).
What are the key properties of 2-ethyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid?
2-ethyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid has a molecular weight of 812.92 g/mol, XLogP of 11.05, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 70097648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).