3-[4-(4-fluorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butyl]sulfanylpropanoic acid

C29H28FNO3S — CID 19745865

IUPAC3-[4-(4-fluorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butyl]sulfanylpropanoic acid
SMILESO=C(O)CCSC(CCCc1ccc(F)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C29H28FNO3S/c30-24-13-8-21(9-14-24)4-3-7-28(35-19-18-29(32)33)23-11-16-26(17-12-23)34-20-25-15-10-22-5-1-2-6-27(22)31-25/h1-2,5-6,8-17,28H,3-4,7,18-20H2,(H,32,33)
InChIKeyMXCFJYNOVPPXQN-UHFFFAOYSA-N
MW489.61 g/mol
LogP7.22
Rot. Bonds12

About 3-[4-(4-fluorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butyl]sulfanylpropanoic acid

3-[4-(4-fluorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butyl]sulfanylpropanoic acid (PubChem CID 19745865) has the molecular formula C29H28FNO3S and a molecular weight of 489.61 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butyl]sulfanylpropanoic acid
PubChem CID19745865
Molecular FormulaC29H28FNO3S
Molecular Weight489.61 g/mol
Exact Mass489.18
IUPAC Name3-[4-(4-fluorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butyl]sulfanylpropanoic acid
SMILESO=C(O)CCSC(CCCc1ccc(F)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C29H28FNO3S/c30-24-13-8-21(9-14-24)4-3-7-28(35-19-18-29(32)33)23-11-16-26(17-12-23)34-20-25-15-10-22-5-1-2-6-27(22)31-25/h1-2,5-6,8-17,28H,3-4,7,18-20H2,(H,32,33)
InChIKeyMXCFJYNOVPPXQN-UHFFFAOYSA-N
XLogP7.22
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.61
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-(4-fluorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butyl]sulfanylpropanoic acid with MolForge

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Related Compounds

5-[4-(quinolin-2-ylmethoxy)phenyl]pentanoic acid
CID 14742700
3-[4-(4-methylsulfanylphenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butoxy]propanoic acid
CID 19745854
2-[4-(4-methylsulfanylphenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butyl]sulfanylpropanoic acid
CID 19745863
3-[4-(4-chlorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butoxy]propanoic acid
CID 19745868
1,5-bis[4-(quinolin-2-ylmethoxy)phenyl]pentan-3-one
CID 10792807
N-methylsulfonyl-4-[4-(quinolin-2-ylmethoxy)phenyl]butanamide
CID 66579769
2-[3-(2-carboxyethylsulfanyl)-3-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propyl]benzoic acid
CID 19767766
3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanethioic S-acid
CID 19069087
2-[[4-(4-methoxybutyl)phenoxy]methyl]quinoline
CID 21280545
2-[[4-[4-(2H-tetrazol-5-yl)pentyl]phenoxy]methyl]quinoline
CID 14750540
7,7,7-trifluoro-1-[4-(quinolin-2-ylmethoxy)phenyl]heptan-1-ol
CID 10092565
4-methylsulfonyl-4-[4-(quinolin-2-ylmethoxy)phenyl]butanamide
CID 66579770

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butyl]sulfanylpropanoic acid?
The IUPAC name of 3-[4-(4-fluorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butyl]sulfanylpropanoic acid (CID 19745865) is 3-[4-(4-fluorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[4-(4-fluorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[4-(4-fluorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butyl]sulfanylpropanoic acid is O=C(O)CCSC(CCCc1ccc(F)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1.
What is the InChIKey of 3-[4-(4-fluorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butyl]sulfanylpropanoic acid?
The InChIKey is MXCFJYNOVPPXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FNO3S/c30-24-13-8-21(9-14-24)4-3-7-28(35-19-18-29(32)33)23-11-16-26(17-12-23)34-20-25-15-10-22-5-1-2-6-27(22)31-25/h1-2,5-6,8-17,28H,3-4,7,18-20H2,(H,32,33).
What are the key properties of 3-[4-(4-fluorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butyl]sulfanylpropanoic acid?
3-[4-(4-fluorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butyl]sulfanylpropanoic acid has a molecular weight of 489.61 g/mol, XLogP of 7.22, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butyl]sulfanylpropanoic acid is sourced from PubChem (CID 19745865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).