3-ethyl-2-methoxy-6-methyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid

C28H27NO5 — CID 141030062

IUPAC3-ethyl-2-methoxy-6-methyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid
SMILESCCc1c(OCc2cccc(OCc3ccc4ccccc4n3)c2)cc(C)c(C(=O)O)c1OC
InChIInChI=1S/C28H27NO5/c1-4-23-25(14-18(2)26(28(30)31)27(23)32-3)34-16-19-8-7-10-22(15-19)33-17-21-13-12-20-9-5-6-11-24(20)29-21/h5-15H,4,16-17H2,1-3H3,(H,30,31)
InChIKeyYVWKRKDKDYYHEL-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.97
Rot. Bonds9

About 3-ethyl-2-methoxy-6-methyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid

3-ethyl-2-methoxy-6-methyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid (PubChem CID 141030062) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is 3-ethyl-2-methoxy-6-methyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-ethyl-2-methoxy-6-methyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid
PubChem CID141030062
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Name3-ethyl-2-methoxy-6-methyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid
SMILESCCc1c(OCc2cccc(OCc3ccc4ccccc4n3)c2)cc(C)c(C(=O)O)c1OC
InChIInChI=1S/C28H27NO5/c1-4-23-25(14-18(2)26(28(30)31)27(23)32-3)34-16-19-8-7-10-22(15-19)33-17-21-13-12-20-9-5-6-11-24(20)29-21/h5-15H,4,16-17H2,1-3H3,(H,30,31)
InChIKeyYVWKRKDKDYYHEL-UHFFFAOYSA-N
XLogP5.97
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-ethyl-2-methoxy-6-methyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid with MolForge

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Related Compounds

6-Fluoro-2-[2-Methyl-4-Phenoxy-5-(Propan-2-Yl)phenyl]quinoline-4-Carboxylic Acid
CID 71816353
6,7,10-Trimethoxy-2-quinolin-2-ylbenzo[h]chromen-4-one
CID 141533890
S(alpha)-methyl-6-(2-quinolinylmethoxy)-2-naphthaleneacetic acid
CID 129863
2-(6-Fluoro-2-pyridinyl)-6,7,10-trimethoxybenzo[h]chromen-4-one
CID 162676492
Methyl 2-(3,3-dimethyl-1-phenylbutyl)-4-(quinolin-2-ylmethoxy)benzoate
CID 70696345
2-(2,4-Diethoxyphenyl)quinoline-4-carboxylic acid
CID 753136
2-(6-Methoxynaphthalen-2-yl)quinoline-4-carboxylic acid
CID 5003862
4-(2-((7-(Quinolin-2-ylmethoxy)naphthalen-2-yl)methoxy)ethyl)benzoic acid
CID 9804436
4-[3-[7-(2-Quinolinylmethoxy)-2-naphthyloxy]propyl]benzoic acid
CID 9847235
3-{2-Methyl-4-oxo-7-[3-(quinolin-2-ylmethoxy)-benzyloxy]-chroman-2-yl}-propionic acid
CID 9935613
3-(3-(2-Quinolinylmethyloxy)phenoxymethyl)benzoic acid
CID 9952064
4-[3-(Quinolin-2-ylmethoxy)-phenoxymethyl]-benzoic acid
CID 10156907

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methoxy-6-methyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid?
The IUPAC name of 3-ethyl-2-methoxy-6-methyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid (CID 141030062) is 3-ethyl-2-methoxy-6-methyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid.
What is the SMILES notation for 3-ethyl-2-methoxy-6-methyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid?
The canonical SMILES for 3-ethyl-2-methoxy-6-methyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid is CCc1c(OCc2cccc(OCc3ccc4ccccc4n3)c2)cc(C)c(C(=O)O)c1OC.
What is the InChIKey of 3-ethyl-2-methoxy-6-methyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid?
The InChIKey is YVWKRKDKDYYHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO5/c1-4-23-25(14-18(2)26(28(30)31)27(23)32-3)34-16-19-8-7-10-22(15-19)33-17-21-13-12-20-9-5-6-11-24(20)29-21/h5-15H,4,16-17H2,1-3H3,(H,30,31).
What are the key properties of 3-ethyl-2-methoxy-6-methyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid?
3-ethyl-2-methoxy-6-methyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid has a molecular weight of 457.53 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methoxy-6-methyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid is sourced from PubChem (CID 141030062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).