3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-methoxy-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid

C50H42N2O10 — CID 159200434

IUPAC3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-methoxy-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1OCc1cccc(OCc2ccc3ccccc3n2)c1.COc1ccc(C(=O)O)cc1OCc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/2C25H21NO5/c1-29-24-14-19(25(27)28)10-12-23(24)31-15-17-5-4-7-21(13-17)30-16-20-11-9-18-6-2-3-8-22(18)26-20;1-29-23-12-10-19(25(27)28)14-24(23)31-15-17-5-4-7-21(13-17)30-16-20-11-9-18-6-2-3-8-22(18)26-20/h2*2-14H,15-16H2,1H3,(H,27,28)
InChIKeyKPFDOJALMHNLDJ-UHFFFAOYSA-N
MW830.89 g/mol
LogP10.20
Rot. Bonds16

About 3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-methoxy-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid

3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-methoxy-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid (PubChem CID 159200434) has the molecular formula C50H42N2O10 and a molecular weight of 830.89 g/mol. Its IUPAC name is 3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-methoxy-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-methoxy-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid
PubChem CID159200434
Molecular FormulaC50H42N2O10
Molecular Weight830.89 g/mol
Exact Mass830.28
IUPAC Name3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-methoxy-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1OCc1cccc(OCc2ccc3ccccc3n2)c1.COc1ccc(C(=O)O)cc1OCc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/2C25H21NO5/c1-29-24-14-19(25(27)28)10-12-23(24)31-15-17-5-4-7-21(13-17)30-16-20-11-9-18-6-2-3-8-22(18)26-20;1-29-23-12-10-19(25(27)28)14-24(23)31-15-17-5-4-7-21(13-17)30-16-20-11-9-18-6-2-3-8-22(18)26-20/h2*2-14H,15-16H2,1H3,(H,27,28)
InChIKeyKPFDOJALMHNLDJ-UHFFFAOYSA-N
XLogP10.20
TPSA155.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.89
LogP ≤ 510.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-methoxy-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid?
The IUPAC name of 3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-methoxy-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid (CID 159200434) is 3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-methoxy-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-methoxy-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid?
The canonical SMILES for 3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-methoxy-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid is COc1cc(C(=O)O)ccc1OCc1cccc(OCc2ccc3ccccc3n2)c1.COc1ccc(C(=O)O)cc1OCc1cccc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of 3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-methoxy-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid?
The InChIKey is KPFDOJALMHNLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H21NO5/c1-29-24-14-19(25(27)28)10-12-23(24)31-15-17-5-4-7-21(13-17)30-16-20-11-9-18-6-2-3-8-22(18)26-20;1-29-23-12-10-19(25(27)28)14-24(23)31-15-17-5-4-7-21(13-17)30-16-20-11-9-18-6-2-3-8-22(18)26-20/h2*2-14H,15-16H2,1H3,(H,27,28).
What are the key properties of 3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-methoxy-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid?
3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-methoxy-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid has a molecular weight of 830.89 g/mol, XLogP of 10.20, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-methoxy-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid is sourced from PubChem (CID 159200434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).