2-[2-methyl-6-[[3-(quinoline-2-carbonyloxy)phenoxy]methyl]phenoxy]acetic acid

C26H21NO6 — CID 22241544

IUPAC2-[2-methyl-6-[[3-(quinoline-2-carbonyloxy)phenoxy]methyl]phenoxy]acetic acid
SMILESCc1cccc(COc2cccc(OC(=O)c3ccc4ccccc4n3)c2)c1OCC(=O)O
InChIInChI=1S/C26H21NO6/c1-17-6-4-8-19(25(17)32-16-24(28)29)15-31-20-9-5-10-21(14-20)33-26(30)23-13-12-18-7-2-3-11-22(18)27-23/h2-14H,15-16H2,1H3,(H,28,29)
InChIKeyNRCBKILUJFYKCM-UHFFFAOYSA-N
MW443.46 g/mol
LogP4.80
Rot. Bonds8

About 2-[2-methyl-6-[[3-(quinoline-2-carbonyloxy)phenoxy]methyl]phenoxy]acetic acid

2-[2-methyl-6-[[3-(quinoline-2-carbonyloxy)phenoxy]methyl]phenoxy]acetic acid (PubChem CID 22241544) has the molecular formula C26H21NO6 and a molecular weight of 443.46 g/mol. Its IUPAC name is 2-[2-methyl-6-[[3-(quinoline-2-carbonyloxy)phenoxy]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-6-[[3-(quinoline-2-carbonyloxy)phenoxy]methyl]phenoxy]acetic acid
PubChem CID22241544
Molecular FormulaC26H21NO6
Molecular Weight443.46 g/mol
Exact Mass443.14
IUPAC Name2-[2-methyl-6-[[3-(quinoline-2-carbonyloxy)phenoxy]methyl]phenoxy]acetic acid
SMILESCc1cccc(COc2cccc(OC(=O)c3ccc4ccccc4n3)c2)c1OCC(=O)O
InChIInChI=1S/C26H21NO6/c1-17-6-4-8-19(25(17)32-16-24(28)29)15-31-20-9-5-10-21(14-20)33-26(30)23-13-12-18-7-2-3-11-22(18)27-23/h2-14H,15-16H2,1H3,(H,28,29)
InChIKeyNRCBKILUJFYKCM-UHFFFAOYSA-N
XLogP4.80
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethane;2-[2-methyl-6-[[3-(2-pyridin-2-ylethoxy)phenoxy]methyl]phenoxy]acetic acid
CID 142024065
2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetic acid
CID 22241469
2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid
CID 22616027
(4-ethoxyphenyl) quinoline-2-carboxylate
CID 1231895
(3-cyanophenyl) quinoline-2-carboxylate
CID 18080065
1-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propan-2-one
CID 59117230
2-methyl-6-[[3-[[methyl(quinolin-2-yl)amino]methyl]phenoxy]methyl]benzoic acid
CID 22241263
2-methyl-6-[[3-[(3-methylnaphthalen-2-yl)methoxy]phenoxy]methyl]benzoic acid
CID 22241388
2-[[3-[(2-ethylphenyl)methoxy]phenoxy]methyl]quinoline
CID 18727386
methyl 2-methyl-6-[[3-(2-quinolin-2-ylethenyl)phenoxy]methyl]benzoate
CID 90826345
3-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propanoic acid
CID 57172256
2-methyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]sulfonylmethyl]benzoic acid
CID 22241421

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-6-[[3-(quinoline-2-carbonyloxy)phenoxy]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-6-[[3-(quinoline-2-carbonyloxy)phenoxy]methyl]phenoxy]acetic acid (CID 22241544) is 2-[2-methyl-6-[[3-(quinoline-2-carbonyloxy)phenoxy]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-6-[[3-(quinoline-2-carbonyloxy)phenoxy]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-6-[[3-(quinoline-2-carbonyloxy)phenoxy]methyl]phenoxy]acetic acid is Cc1cccc(COc2cccc(OC(=O)c3ccc4ccccc4n3)c2)c1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-6-[[3-(quinoline-2-carbonyloxy)phenoxy]methyl]phenoxy]acetic acid?
The InChIKey is NRCBKILUJFYKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO6/c1-17-6-4-8-19(25(17)32-16-24(28)29)15-31-20-9-5-10-21(14-20)33-26(30)23-13-12-18-7-2-3-11-22(18)27-23/h2-14H,15-16H2,1H3,(H,28,29).
What are the key properties of 2-[2-methyl-6-[[3-(quinoline-2-carbonyloxy)phenoxy]methyl]phenoxy]acetic acid?
2-[2-methyl-6-[[3-(quinoline-2-carbonyloxy)phenoxy]methyl]phenoxy]acetic acid has a molecular weight of 443.46 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-6-[[3-(quinoline-2-carbonyloxy)phenoxy]methyl]phenoxy]acetic acid is sourced from PubChem (CID 22241544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).