5-[2-chloro-6-[[4-[(8-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]pentanoic acid

C28H25ClFNO5 — CID 57129964

IUPAC5-[2-chloro-6-[[4-[(8-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]pentanoic acid
SMILESO=C(O)CCCCOc1c(Cl)cccc1COc1ccc(OCc2ccc3cccc(F)c3n2)cc1
InChIInChI=1S/C28H25ClFNO5/c29-24-7-3-6-20(28(24)34-16-2-1-9-26(32)33)17-35-22-12-14-23(15-13-22)36-18-21-11-10-19-5-4-8-25(30)27(19)31-21/h3-8,10-15H,1-2,9,16-18H2,(H,32,33)
InChIKeyBXJPWBGGXBNDMZ-UHFFFAOYSA-N
MW509.96 g/mol
LogP6.82
Rot. Bonds12

About 5-[2-chloro-6-[[4-[(8-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]pentanoic acid

5-[2-chloro-6-[[4-[(8-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]pentanoic acid (PubChem CID 57129964) has the molecular formula C28H25ClFNO5 and a molecular weight of 509.96 g/mol. Its IUPAC name is 5-[2-chloro-6-[[4-[(8-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]pentanoic acid.

Molecular Properties

Compound Name5-[2-chloro-6-[[4-[(8-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]pentanoic acid
PubChem CID57129964
Molecular FormulaC28H25ClFNO5
Molecular Weight509.96 g/mol
Exact Mass509.14
IUPAC Name5-[2-chloro-6-[[4-[(8-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]pentanoic acid
SMILESO=C(O)CCCCOc1c(Cl)cccc1COc1ccc(OCc2ccc3cccc(F)c3n2)cc1
InChIInChI=1S/C28H25ClFNO5/c29-24-7-3-6-20(28(24)34-16-2-1-9-26(32)33)17-35-22-12-14-23(15-13-22)36-18-21-11-10-19-5-4-8-25(30)27(19)31-21/h3-8,10-15H,1-2,9,16-18H2,(H,32,33)
InChIKeyBXJPWBGGXBNDMZ-UHFFFAOYSA-N
XLogP6.82
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.96
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[2-chloro-6-[[4-[(8-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-6-[[4-[(8-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]pentanoic acid?
The IUPAC name of 5-[2-chloro-6-[[4-[(8-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]pentanoic acid (CID 57129964) is 5-[2-chloro-6-[[4-[(8-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]pentanoic acid.
What is the SMILES notation for 5-[2-chloro-6-[[4-[(8-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]pentanoic acid?
The canonical SMILES for 5-[2-chloro-6-[[4-[(8-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]pentanoic acid is O=C(O)CCCCOc1c(Cl)cccc1COc1ccc(OCc2ccc3cccc(F)c3n2)cc1.
What is the InChIKey of 5-[2-chloro-6-[[4-[(8-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]pentanoic acid?
The InChIKey is BXJPWBGGXBNDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFNO5/c29-24-7-3-6-20(28(24)34-16-2-1-9-26(32)33)17-35-22-12-14-23(15-13-22)36-18-21-11-10-19-5-4-8-25(30)27(19)31-21/h3-8,10-15H,1-2,9,16-18H2,(H,32,33).
What are the key properties of 5-[2-chloro-6-[[4-[(8-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]pentanoic acid?
5-[2-chloro-6-[[4-[(8-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]pentanoic acid has a molecular weight of 509.96 g/mol, XLogP of 6.82, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-6-[[4-[(8-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]pentanoic acid is sourced from PubChem (CID 57129964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).