2-[4-(4-fluorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butoxy]acetic acid

C28H26FNO4 — CID 19745874

IUPAC2-[4-(4-fluorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butoxy]acetic acid
SMILESO=C(O)COC(CCCc1ccc(F)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C28H26FNO4/c29-23-13-8-20(9-14-23)4-3-7-27(34-19-28(31)32)22-11-16-25(17-12-22)33-18-24-15-10-21-5-1-2-6-26(21)30-24/h1-2,5-6,8-17,27H,3-4,7,18-19H2,(H,31,32)
InChIKeyGEABJHFCLFHCAT-UHFFFAOYSA-N
MW459.52 g/mol
LogP6.12
Rot. Bonds11

About 2-[4-(4-fluorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butoxy]acetic acid

2-[4-(4-fluorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butoxy]acetic acid (PubChem CID 19745874) has the molecular formula C28H26FNO4 and a molecular weight of 459.52 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butoxy]acetic acid
PubChem CID19745874
Molecular FormulaC28H26FNO4
Molecular Weight459.52 g/mol
Exact Mass459.18
IUPAC Name2-[4-(4-fluorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butoxy]acetic acid
SMILESO=C(O)COC(CCCc1ccc(F)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C28H26FNO4/c29-23-13-8-20(9-14-23)4-3-7-27(34-19-28(31)32)22-11-16-25(17-12-22)33-18-24-15-10-21-5-1-2-6-26(21)30-24/h1-2,5-6,8-17,27H,3-4,7,18-19H2,(H,31,32)
InChIKeyGEABJHFCLFHCAT-UHFFFAOYSA-N
XLogP6.12
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butoxy]acetic acid?
The IUPAC name of 2-[4-(4-fluorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butoxy]acetic acid (CID 19745874) is 2-[4-(4-fluorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butoxy]acetic acid.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butoxy]acetic acid?
The canonical SMILES for 2-[4-(4-fluorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butoxy]acetic acid is O=C(O)COC(CCCc1ccc(F)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butoxy]acetic acid?
The InChIKey is GEABJHFCLFHCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FNO4/c29-23-13-8-20(9-14-23)4-3-7-27(34-19-28(31)32)22-11-16-25(17-12-22)33-18-24-15-10-21-5-1-2-6-26(21)30-24/h1-2,5-6,8-17,27H,3-4,7,18-19H2,(H,31,32).
What are the key properties of 2-[4-(4-fluorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butoxy]acetic acid?
2-[4-(4-fluorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butoxy]acetic acid has a molecular weight of 459.52 g/mol, XLogP of 6.12, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butoxy]acetic acid is sourced from PubChem (CID 19745874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).