4-ethyl-6-[[4-(quinolin-2-ylmethoxy)phenyl]sulfinylmethyl]-1,3-benzoxazole-2-carboxylic acid

C27H22N2O5S — CID 67922360

IUPAC4-ethyl-6-[[4-(quinolin-2-ylmethoxy)phenyl]sulfinylmethyl]-1,3-benzoxazole-2-carboxylic acid
SMILESCCc1cc(CS(=O)c2ccc(OCc3ccc4ccccc4n3)cc2)cc2oc(C(=O)O)nc12
InChIInChI=1S/C27H22N2O5S/c1-2-18-13-17(14-24-25(18)29-26(34-24)27(30)31)16-35(32)22-11-9-21(10-12-22)33-15-20-8-7-19-5-3-4-6-23(19)28-20/h3-14H,2,15-16H2,1H3,(H,30,31)
InChIKeyIBAGXDAHNQXVFJ-UHFFFAOYSA-N
MW486.55 g/mol
LogP5.52
Rot. Bonds8

About 4-ethyl-6-[[4-(quinolin-2-ylmethoxy)phenyl]sulfinylmethyl]-1,3-benzoxazole-2-carboxylic acid

4-ethyl-6-[[4-(quinolin-2-ylmethoxy)phenyl]sulfinylmethyl]-1,3-benzoxazole-2-carboxylic acid (PubChem CID 67922360) has the molecular formula C27H22N2O5S and a molecular weight of 486.55 g/mol. Its IUPAC name is 4-ethyl-6-[[4-(quinolin-2-ylmethoxy)phenyl]sulfinylmethyl]-1,3-benzoxazole-2-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-6-[[4-(quinolin-2-ylmethoxy)phenyl]sulfinylmethyl]-1,3-benzoxazole-2-carboxylic acid
PubChem CID67922360
Molecular FormulaC27H22N2O5S
Molecular Weight486.55 g/mol
Exact Mass486.12
IUPAC Name4-ethyl-6-[[4-(quinolin-2-ylmethoxy)phenyl]sulfinylmethyl]-1,3-benzoxazole-2-carboxylic acid
SMILESCCc1cc(CS(=O)c2ccc(OCc3ccc4ccccc4n3)cc2)cc2oc(C(=O)O)nc12
InChIInChI=1S/C27H22N2O5S/c1-2-18-13-17(14-24-25(18)29-26(34-24)27(30)31)16-35(32)22-11-9-21(10-12-22)33-15-20-8-7-19-5-3-4-6-23(19)28-20/h3-14H,2,15-16H2,1H3,(H,30,31)
InChIKeyIBAGXDAHNQXVFJ-UHFFFAOYSA-N
XLogP5.52
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.55
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-ethyl-6-[[4-(quinolin-2-ylmethoxy)phenyl]sulfinylmethyl]-1,3-benzoxazole-2-carboxylic acid with MolForge

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Related Compounds

4-(2-ethoxyethyl)-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-1,3-benzoxazole-2-carboxylic acid
CID 67922338
5-chloro-4-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]-1,3-benzoxazole-2-carboxylic acid
CID 67922323
4-[[4-(quinolin-2-ylmethylsulfinyl)phenoxy]methyl]benzoic acid
CID 14774161
2-chloro-5-(quinolin-2-ylmethoxy)benzoic acid
CID 110168584
4-[4-(quinolin-2-ylmethoxy)phenyl]benzoic acid
CID 168875197
4-(quinolin-2-ylmethoxy)benzoyl chloride
CID 19762439
2-methyl-4-(quinolin-2-ylmethoxy)benzoic acid
CID 67896812
4-oxo-8-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]chromene-2-carboxylic acid
CID 14842373
1,5-bis[4-(quinolin-2-ylmethoxy)phenyl]pentan-3-one
CID 10792807
2-[[3-[(2-ethylphenyl)methoxy]phenoxy]methyl]quinoline
CID 18727386
N-[4-(quinolin-2-ylmethoxy)phenyl]acetamide
CID 2747568
4-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]benzoyl chloride
CID 19856159

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-[[4-(quinolin-2-ylmethoxy)phenyl]sulfinylmethyl]-1,3-benzoxazole-2-carboxylic acid?
The IUPAC name of 4-ethyl-6-[[4-(quinolin-2-ylmethoxy)phenyl]sulfinylmethyl]-1,3-benzoxazole-2-carboxylic acid (CID 67922360) is 4-ethyl-6-[[4-(quinolin-2-ylmethoxy)phenyl]sulfinylmethyl]-1,3-benzoxazole-2-carboxylic acid.
What is the SMILES notation for 4-ethyl-6-[[4-(quinolin-2-ylmethoxy)phenyl]sulfinylmethyl]-1,3-benzoxazole-2-carboxylic acid?
The canonical SMILES for 4-ethyl-6-[[4-(quinolin-2-ylmethoxy)phenyl]sulfinylmethyl]-1,3-benzoxazole-2-carboxylic acid is CCc1cc(CS(=O)c2ccc(OCc3ccc4ccccc4n3)cc2)cc2oc(C(=O)O)nc12.
What is the InChIKey of 4-ethyl-6-[[4-(quinolin-2-ylmethoxy)phenyl]sulfinylmethyl]-1,3-benzoxazole-2-carboxylic acid?
The InChIKey is IBAGXDAHNQXVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O5S/c1-2-18-13-17(14-24-25(18)29-26(34-24)27(30)31)16-35(32)22-11-9-21(10-12-22)33-15-20-8-7-19-5-3-4-6-23(19)28-20/h3-14H,2,15-16H2,1H3,(H,30,31).
What are the key properties of 4-ethyl-6-[[4-(quinolin-2-ylmethoxy)phenyl]sulfinylmethyl]-1,3-benzoxazole-2-carboxylic acid?
4-ethyl-6-[[4-(quinolin-2-ylmethoxy)phenyl]sulfinylmethyl]-1,3-benzoxazole-2-carboxylic acid has a molecular weight of 486.55 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-[[4-(quinolin-2-ylmethoxy)phenyl]sulfinylmethyl]-1,3-benzoxazole-2-carboxylic acid is sourced from PubChem (CID 67922360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).