2-methyl-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid

C25H21NO4 — CID 22616018

IUPAC2-methyl-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid
SMILESCc1cc(COc2cccc(OCc3ccc4ccccc4n3)c2)ccc1C(=O)O
InChIInChI=1S/C25H21NO4/c1-17-13-18(9-12-23(17)25(27)28)15-29-21-6-4-7-22(14-21)30-16-20-11-10-19-5-2-3-8-24(19)26-20/h2-14H,15-16H2,1H3,(H,27,28)
InChIKeySWMIXTDVBLOWSC-UHFFFAOYSA-N
MW399.45 g/mol
LogP5.40
Rot. Bonds7

About 2-methyl-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid

2-methyl-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid (PubChem CID 22616018) has the molecular formula C25H21NO4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-methyl-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid
PubChem CID22616018
Molecular FormulaC25H21NO4
Molecular Weight399.45 g/mol
Exact Mass399.15
IUPAC Name2-methyl-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid
SMILESCc1cc(COc2cccc(OCc3ccc4ccccc4n3)c2)ccc1C(=O)O
InChIInChI=1S/C25H21NO4/c1-17-13-18(9-12-23(17)25(27)28)15-29-21-6-4-7-22(14-21)30-16-20-11-10-19-5-2-3-8-24(19)26-20/h2-14H,15-16H2,1H3,(H,27,28)
InChIKeySWMIXTDVBLOWSC-UHFFFAOYSA-N
XLogP5.40
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.45
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-(quinolin-2-ylmethoxy)benzoic acid
CID 67896812
2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid
CID 22616027
3-methyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-[3-(quinolin-2-ylmethoxy)phenoxy]benzoic acid;4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxymethyl]benzoic acid
CID 161418651
2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetic acid
CID 22241469
2-chloro-5-(quinolin-2-ylmethoxy)benzoic acid
CID 110168584
ethyl 2-methyl-6-phenylmethoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoate
CID 22241520
2-(3-phenylpentan-3-yl)-4-(quinolin-2-ylmethoxy)benzoic acid
CID 69253282
acetamide;3-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]benzoic acid
CID 22616056
ethyl 4-methoxy-2-methyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoate
CID 22241449
2-[[3-[(2-ethylphenyl)methoxy]phenoxy]methyl]quinoline
CID 18727386
2-methyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]sulfonylmethyl]benzoic acid
CID 22241421
4-[4-(quinolin-2-ylmethoxy)phenyl]benzoic acid
CID 168875197

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid?
The IUPAC name of 2-methyl-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid (CID 22616018) is 2-methyl-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 2-methyl-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid?
The canonical SMILES for 2-methyl-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid is Cc1cc(COc2cccc(OCc3ccc4ccccc4n3)c2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid?
The InChIKey is SWMIXTDVBLOWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO4/c1-17-13-18(9-12-23(17)25(27)28)15-29-21-6-4-7-22(14-21)30-16-20-11-10-19-5-2-3-8-24(19)26-20/h2-14H,15-16H2,1H3,(H,27,28).
What are the key properties of 2-methyl-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid?
2-methyl-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid has a molecular weight of 399.45 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 22616018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).