3-[4-(4-methylsulfanylphenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butoxy]propanoic acid

C30H31NO4S — CID 19745854

IUPAC3-[4-(4-methylsulfanylphenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butoxy]propanoic acid
SMILESCSc1ccc(CCCC(OCCC(=O)O)c2ccc(OCc3ccc4ccccc4n3)cc2)cc1
InChIInChI=1S/C30H31NO4S/c1-36-27-17-9-22(10-18-27)5-4-8-29(34-20-19-30(32)33)24-12-15-26(16-13-24)35-21-25-14-11-23-6-2-3-7-28(23)31-25/h2-3,6-7,9-18,29H,4-5,8,19-21H2,1H3,(H,32,33)
InChIKeyMBNBZIUPHWVKLQ-UHFFFAOYSA-N
MW501.65 g/mol
LogP7.09
Rot. Bonds13

About 3-[4-(4-methylsulfanylphenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butoxy]propanoic acid

3-[4-(4-methylsulfanylphenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butoxy]propanoic acid (PubChem CID 19745854) has the molecular formula C30H31NO4S and a molecular weight of 501.65 g/mol. Its IUPAC name is 3-[4-(4-methylsulfanylphenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-methylsulfanylphenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butoxy]propanoic acid
PubChem CID19745854
Molecular FormulaC30H31NO4S
Molecular Weight501.65 g/mol
Exact Mass501.20
IUPAC Name3-[4-(4-methylsulfanylphenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butoxy]propanoic acid
SMILESCSc1ccc(CCCC(OCCC(=O)O)c2ccc(OCc3ccc4ccccc4n3)cc2)cc1
InChIInChI=1S/C30H31NO4S/c1-36-27-17-9-22(10-18-27)5-4-8-29(34-20-19-30(32)33)24-12-15-26(16-13-24)35-21-25-14-11-23-6-2-3-7-28(23)31-25/h2-3,6-7,9-18,29H,4-5,8,19-21H2,1H3,(H,32,33)
InChIKeyMBNBZIUPHWVKLQ-UHFFFAOYSA-N
XLogP7.09
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-(4-methylsulfanylphenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butoxy]propanoic acid with MolForge

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Related Compounds

3-[4-(4-chlorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butoxy]propanoic acid
CID 19745868
2-[4-(4-methylsulfanylphenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butyl]sulfanylpropanoic acid
CID 19745863
5-[4-(quinolin-2-ylmethoxy)phenyl]pentanoic acid
CID 14742700
3-[4-(4-fluorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butyl]sulfanylpropanoic acid
CID 19745865
1,5-bis[4-(quinolin-2-ylmethoxy)phenyl]pentan-3-one
CID 10792807
2-[[4-(4-methoxybutyl)phenoxy]methyl]quinoline
CID 21280545
N-methylsulfonyl-4-[4-(quinolin-2-ylmethoxy)phenyl]butanamide
CID 66579769
4-methylsulfonyl-4-[4-(quinolin-2-ylmethoxy)phenyl]butanamide
CID 66579770
3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanethioic S-acid
CID 19069087
2-[[4-[(4-propylphenyl)methoxy]phenoxy]methyl]quinoline
CID 57057623
O-[2-phenyl-1-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]hydroxylamine
CID 11793527
2-[[4-[4-(2H-tetrazol-5-yl)pentyl]phenoxy]methyl]quinoline
CID 14750540

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylsulfanylphenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butoxy]propanoic acid?
The IUPAC name of 3-[4-(4-methylsulfanylphenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butoxy]propanoic acid (CID 19745854) is 3-[4-(4-methylsulfanylphenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butoxy]propanoic acid.
What is the SMILES notation for 3-[4-(4-methylsulfanylphenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butoxy]propanoic acid?
The canonical SMILES for 3-[4-(4-methylsulfanylphenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butoxy]propanoic acid is CSc1ccc(CCCC(OCCC(=O)O)c2ccc(OCc3ccc4ccccc4n3)cc2)cc1.
What is the InChIKey of 3-[4-(4-methylsulfanylphenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butoxy]propanoic acid?
The InChIKey is MBNBZIUPHWVKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO4S/c1-36-27-17-9-22(10-18-27)5-4-8-29(34-20-19-30(32)33)24-12-15-26(16-13-24)35-21-25-14-11-23-6-2-3-7-28(23)31-25/h2-3,6-7,9-18,29H,4-5,8,19-21H2,1H3,(H,32,33).
What are the key properties of 3-[4-(4-methylsulfanylphenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butoxy]propanoic acid?
3-[4-(4-methylsulfanylphenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butoxy]propanoic acid has a molecular weight of 501.65 g/mol, XLogP of 7.09, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylsulfanylphenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]butoxy]propanoic acid is sourced from PubChem (CID 19745854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).