4-[[4-(quinolin-2-ylmethylsulfinyl)phenoxy]methyl]benzoic acid

C24H19NO4S — CID 14774161

IUPAC4-[[4-(quinolin-2-ylmethylsulfinyl)phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccc(S(=O)Cc3ccc4ccccc4n3)cc2)cc1
InChIInChI=1S/C24H19NO4S/c26-24(27)19-7-5-17(6-8-19)15-29-21-11-13-22(14-12-21)30(28)16-20-10-9-18-3-1-2-4-23(18)25-20/h1-14H,15-16H2,(H,26,27)
InChIKeyXVZQDFYHOHJTQN-UHFFFAOYSA-N
MW417.49 g/mol
LogP4.82
Rot. Bonds7

About 4-[[4-(quinolin-2-ylmethylsulfinyl)phenoxy]methyl]benzoic acid

4-[[4-(quinolin-2-ylmethylsulfinyl)phenoxy]methyl]benzoic acid (PubChem CID 14774161) has the molecular formula C24H19NO4S and a molecular weight of 417.49 g/mol. Its IUPAC name is 4-[[4-(quinolin-2-ylmethylsulfinyl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(quinolin-2-ylmethylsulfinyl)phenoxy]methyl]benzoic acid
PubChem CID14774161
Molecular FormulaC24H19NO4S
Molecular Weight417.49 g/mol
Exact Mass417.10
IUPAC Name4-[[4-(quinolin-2-ylmethylsulfinyl)phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccc(S(=O)Cc3ccc4ccccc4n3)cc2)cc1
InChIInChI=1S/C24H19NO4S/c26-24(27)19-7-5-17(6-8-19)15-29-21-11-13-22(14-12-21)30(28)16-20-10-9-18-3-1-2-4-23(18)25-20/h1-14H,15-16H2,(H,26,27)
InChIKeyXVZQDFYHOHJTQN-UHFFFAOYSA-N
XLogP4.82
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[4-(quinolin-2-ylmethylsulfinyl)phenoxy]methyl]benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-[4-(quinolin-2-ylmethoxy)phenyl]benzoic acid
CID 168875197
4-(quinolin-2-ylmethoxy)benzoyl chloride
CID 19762439
4-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]benzoyl chloride
CID 19856159
4-phenylmethoxybenzoic acid
CID 68896574
4-ethyl-6-[[4-(quinolin-2-ylmethoxy)phenyl]sulfinylmethyl]-1,3-benzoxazole-2-carboxylic acid
CID 67922360
1,5-bis[4-(quinolin-2-ylmethoxy)phenyl]pentan-3-one
CID 10792807
4-(4-phenylmethoxybenzoyl)benzoic acid
CID 11616925
5-[4-(quinolin-2-ylmethoxy)phenyl]pentanoic acid
CID 14742700
2-[[4-[(4-propylphenyl)methoxy]phenoxy]methyl]quinoline
CID 57057623
4-[(3,4-dichlorophenyl)methoxy]benzoic acid
CID 2764449
[4-(quinolin-2-ylmethoxy)phenyl]methanamine
CID 28773235
2-chloro-5-(quinolin-2-ylmethoxy)benzoic acid
CID 110168584

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(quinolin-2-ylmethylsulfinyl)phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-(quinolin-2-ylmethylsulfinyl)phenoxy]methyl]benzoic acid (CID 14774161) is 4-[[4-(quinolin-2-ylmethylsulfinyl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(quinolin-2-ylmethylsulfinyl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(quinolin-2-ylmethylsulfinyl)phenoxy]methyl]benzoic acid is O=C(O)c1ccc(COc2ccc(S(=O)Cc3ccc4ccccc4n3)cc2)cc1.
What is the InChIKey of 4-[[4-(quinolin-2-ylmethylsulfinyl)phenoxy]methyl]benzoic acid?
The InChIKey is XVZQDFYHOHJTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO4S/c26-24(27)19-7-5-17(6-8-19)15-29-21-11-13-22(14-12-21)30(28)16-20-10-9-18-3-1-2-4-23(18)25-20/h1-14H,15-16H2,(H,26,27).
What are the key properties of 4-[[4-(quinolin-2-ylmethylsulfinyl)phenoxy]methyl]benzoic acid?
4-[[4-(quinolin-2-ylmethylsulfinyl)phenoxy]methyl]benzoic acid has a molecular weight of 417.49 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(quinolin-2-ylmethylsulfinyl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 14774161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).