2-[2-[[4-[(8-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]pentanoic acid

C29H28FNO5 — CID 18727380

IUPAC2-[2-[[4-[(8-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]pentanoic acid
SMILESCCCC(Oc1c(C)cccc1COc1ccc(OCc2ccc3cccc(F)c3n2)cc1)C(=O)O
InChIInChI=1S/C29H28FNO5/c1-3-6-26(29(32)33)36-28-19(2)7-4-9-21(28)17-34-23-13-15-24(16-14-23)35-18-22-12-11-20-8-5-10-25(30)27(20)31-22/h4-5,7-16,26H,3,6,17-18H2,1-2H3,(H,32,33)
InChIKeyCBKZDZJKBZTQBR-UHFFFAOYSA-N
MW489.54 g/mol
LogP6.47
Rot. Bonds11

About 2-[2-[[4-[(8-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]pentanoic acid

2-[2-[[4-[(8-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]pentanoic acid (PubChem CID 18727380) has the molecular formula C29H28FNO5 and a molecular weight of 489.54 g/mol. Its IUPAC name is 2-[2-[[4-[(8-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]pentanoic acid.

Molecular Properties

Compound Name2-[2-[[4-[(8-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]pentanoic acid
PubChem CID18727380
Molecular FormulaC29H28FNO5
Molecular Weight489.54 g/mol
Exact Mass489.20
IUPAC Name2-[2-[[4-[(8-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]pentanoic acid
SMILESCCCC(Oc1c(C)cccc1COc1ccc(OCc2ccc3cccc(F)c3n2)cc1)C(=O)O
InChIInChI=1S/C29H28FNO5/c1-3-6-26(29(32)33)36-28-19(2)7-4-9-21(28)17-34-23-13-15-24(16-14-23)35-18-22-12-11-20-8-5-10-25(30)27(20)31-22/h4-5,7-16,26H,3,6,17-18H2,1-2H3,(H,32,33)
InChIKeyCBKZDZJKBZTQBR-UHFFFAOYSA-N
XLogP6.47
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[[4-[(8-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]pentanoic acid with MolForge

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Related Compounds

A-93178
CID 101018054
(inverted exclamation markA)-BI-D
CID 71592850
(2s)-Tert-Butoxy[4-(8-Fluoro-5-Methyl-3,4-Dihydro-2h-Chromen-6-Yl)-2-Methylquinolin-3-Yl]ethanoic Acid
CID 44198672
(2s)-Tert-Butoxy[4-(3,4-Dihydro-2h-Chromen-6-Yl)-2-Methylquinolin-3-Yl]ethanoic Acid
CID 44199168
Sodium; 6-[2-(4-fluoro-phenyl)-4-isopropyl-quinolin-3-yloxy]-3,5-dihydroxy-hexanoate
CID 56947040
2-{Cyclohexyl-[4-(quinolin-2-ylmethoxy)-phenyl]-methoxyimino}-propionic acid
CID 9867465
(2E)-2-[(S)-cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid
CID 9867467
4-[3-(Quinolin-2-ylmethoxy)-phenoxy]-butyric acid
CID 9927762
4-[4-(Quinolin-2-ylmethoxy)-phenoxy]-butyric acid ethyl ester
CID 9951001
5-fluoro-2-hydroxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid
CID 10575236
2-[4-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]phenoxy]acetic acid
CID 10694890
4-[4-(Quinolin-2-ylmethoxy)-phenoxy]-butyric acid
CID 14650341

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(8-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]pentanoic acid?
The IUPAC name of 2-[2-[[4-[(8-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]pentanoic acid (CID 18727380) is 2-[2-[[4-[(8-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]pentanoic acid.
What is the SMILES notation for 2-[2-[[4-[(8-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]pentanoic acid?
The canonical SMILES for 2-[2-[[4-[(8-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]pentanoic acid is CCCC(Oc1c(C)cccc1COc1ccc(OCc2ccc3cccc(F)c3n2)cc1)C(=O)O.
What is the InChIKey of 2-[2-[[4-[(8-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]pentanoic acid?
The InChIKey is CBKZDZJKBZTQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FNO5/c1-3-6-26(29(32)33)36-28-19(2)7-4-9-21(28)17-34-23-13-15-24(16-14-23)35-18-22-12-11-20-8-5-10-25(30)27(20)31-22/h4-5,7-16,26H,3,6,17-18H2,1-2H3,(H,32,33).
What are the key properties of 2-[2-[[4-[(8-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]pentanoic acid?
2-[2-[[4-[(8-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]pentanoic acid has a molecular weight of 489.54 g/mol, XLogP of 6.47, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[(8-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]pentanoic acid is sourced from PubChem (CID 18727380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).