5-chloro-4-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]-1,3-benzoxazole-2-carboxylic acid

C25H17ClN2O5 — CID 67922323

IUPAC5-chloro-4-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]-1,3-benzoxazole-2-carboxylic acid
SMILESO=C(O)c1nc2c(OCc3ccc(OCc4ccc5ccccc5n4)cc3)c(Cl)ccc2o1
InChIInChI=1S/C25H17ClN2O5/c26-19-11-12-21-22(28-24(33-21)25(29)30)23(19)32-13-15-5-9-18(10-6-15)31-14-17-8-7-16-3-1-2-4-20(16)27-17/h1-12H,13-14H2,(H,29,30)
InChIKeyCQWTYFBTBQDPIK-UHFFFAOYSA-N
MW460.87 g/mol
LogP5.89
Rot. Bonds7

About 5-chloro-4-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]-1,3-benzoxazole-2-carboxylic acid

5-chloro-4-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]-1,3-benzoxazole-2-carboxylic acid (PubChem CID 67922323) has the molecular formula C25H17ClN2O5 and a molecular weight of 460.87 g/mol. Its IUPAC name is 5-chloro-4-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]-1,3-benzoxazole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-4-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]-1,3-benzoxazole-2-carboxylic acid
PubChem CID67922323
Molecular FormulaC25H17ClN2O5
Molecular Weight460.87 g/mol
Exact Mass460.08
IUPAC Name5-chloro-4-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]-1,3-benzoxazole-2-carboxylic acid
SMILESO=C(O)c1nc2c(OCc3ccc(OCc4ccc5ccccc5n4)cc3)c(Cl)ccc2o1
InChIInChI=1S/C25H17ClN2O5/c26-19-11-12-21-22(28-24(33-21)25(29)30)23(19)32-13-15-5-9-18(10-6-15)31-14-17-8-7-16-3-1-2-4-20(16)27-17/h1-12H,13-14H2,(H,29,30)
InChIKeyCQWTYFBTBQDPIK-UHFFFAOYSA-N
XLogP5.89
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.87
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-chloro-4-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]-1,3-benzoxazole-2-carboxylic acid with MolForge

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Related Compounds

4-ethyl-6-[[4-(quinolin-2-ylmethoxy)phenyl]sulfinylmethyl]-1,3-benzoxazole-2-carboxylic acid
CID 67922360
2-chloro-5-(quinolin-2-ylmethoxy)benzoic acid
CID 110168584
4-(2-ethoxyethyl)-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-1,3-benzoxazole-2-carboxylic acid
CID 67922338
4-[4-(quinolin-2-ylmethoxy)phenyl]benzoic acid
CID 168875197
1,5-bis[4-(quinolin-2-ylmethoxy)phenyl]pentan-3-one
CID 10792807
4-[[4-(quinolin-2-ylmethylsulfinyl)phenoxy]methyl]benzoic acid
CID 14774161
3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propanoic acid
CID 57041875
4-(quinolin-2-ylmethoxy)benzoyl chloride
CID 19762439
4-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]benzoyl chloride
CID 19856159
[4-(quinolin-2-ylmethoxy)phenyl]methanamine
CID 28773235
5-[4-(quinolin-2-ylmethoxy)phenyl]pentanoic acid
CID 14742700
2-[[4-[(4-propylphenyl)methoxy]phenoxy]methyl]quinoline
CID 57057623

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]-1,3-benzoxazole-2-carboxylic acid?
The IUPAC name of 5-chloro-4-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]-1,3-benzoxazole-2-carboxylic acid (CID 67922323) is 5-chloro-4-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]-1,3-benzoxazole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-4-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]-1,3-benzoxazole-2-carboxylic acid?
The canonical SMILES for 5-chloro-4-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]-1,3-benzoxazole-2-carboxylic acid is O=C(O)c1nc2c(OCc3ccc(OCc4ccc5ccccc5n4)cc3)c(Cl)ccc2o1.
What is the InChIKey of 5-chloro-4-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]-1,3-benzoxazole-2-carboxylic acid?
The InChIKey is CQWTYFBTBQDPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN2O5/c26-19-11-12-21-22(28-24(33-21)25(29)30)23(19)32-13-15-5-9-18(10-6-15)31-14-17-8-7-16-3-1-2-4-20(16)27-17/h1-12H,13-14H2,(H,29,30).
What are the key properties of 5-chloro-4-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]-1,3-benzoxazole-2-carboxylic acid?
5-chloro-4-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]-1,3-benzoxazole-2-carboxylic acid has a molecular weight of 460.87 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]-1,3-benzoxazole-2-carboxylic acid is sourced from PubChem (CID 67922323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).