3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propanoic acid

C26H22ClNO5 — CID 57041875

IUPAC3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propanoic acid
SMILESO=C(O)CCOc1c(Cl)cccc1COc1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C26H22ClNO5/c27-23-6-3-5-19(26(23)31-15-14-25(29)30)16-32-21-10-12-22(13-11-21)33-17-20-9-8-18-4-1-2-7-24(18)28-20/h1-13H,14-17H2,(H,29,30)
InChIKeyTVPVDKWJEZMSHQ-UHFFFAOYSA-N
MW463.92 g/mol
LogP5.90
Rot. Bonds10

About 3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propanoic acid

3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propanoic acid (PubChem CID 57041875) has the molecular formula C26H22ClNO5 and a molecular weight of 463.92 g/mol. Its IUPAC name is 3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propanoic acid
PubChem CID57041875
Molecular FormulaC26H22ClNO5
Molecular Weight463.92 g/mol
Exact Mass463.12
IUPAC Name3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propanoic acid
SMILESO=C(O)CCOc1c(Cl)cccc1COc1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C26H22ClNO5/c27-23-6-3-5-19(26(23)31-15-14-25(29)30)16-32-21-10-12-22(13-11-21)33-17-20-9-8-18-4-1-2-7-24(18)28-20/h1-13H,14-17H2,(H,29,30)
InChIKeyTVPVDKWJEZMSHQ-UHFFFAOYSA-N
XLogP5.90
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.92
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propanoic acid with MolForge

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Related Compounds

3-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propanoic acid
CID 57172256
2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetic acid
CID 22241469
5-[4-(quinolin-2-ylmethoxy)phenyl]pentanoic acid
CID 14742700
2-[[4-[[2-(chloromethyl)phenyl]methoxy]phenoxy]methyl]quinoline
CID 14650385
2-chloro-5-(quinolin-2-ylmethoxy)benzoic acid
CID 110168584
4-(quinolin-2-ylmethoxy)benzoyl chloride
CID 19762439
4-oxo-8-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]chromene-2-carboxylic acid
CID 14842373
3-[4-(4-chlorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butoxy]propanoic acid
CID 19745868
4-[4-(quinolin-2-ylmethoxy)phenyl]benzoic acid
CID 168875197
1,5-bis[4-(quinolin-2-ylmethoxy)phenyl]pentan-3-one
CID 10792807
4-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]benzoyl chloride
CID 19856159
[4-(quinolin-2-ylmethoxy)phenyl]methanamine
CID 28773235

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propanoic acid?
The IUPAC name of 3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propanoic acid (CID 57041875) is 3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propanoic acid is O=C(O)CCOc1c(Cl)cccc1COc1ccc(OCc2ccc3ccccc3n2)cc1.
What is the InChIKey of 3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propanoic acid?
The InChIKey is TVPVDKWJEZMSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO5/c27-23-6-3-5-19(26(23)31-15-14-25(29)30)16-32-21-10-12-22(13-11-21)33-17-20-9-8-18-4-1-2-7-24(18)28-20/h1-13H,14-17H2,(H,29,30).
What are the key properties of 3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propanoic acid?
3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propanoic acid has a molecular weight of 463.92 g/mol, XLogP of 5.90, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 57041875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).