2-[3-chloro-4-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methylsulfanyl]phenyl]acetic acid

C26H22ClNO4S — CID 68886942

IUPAC2-[3-chloro-4-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methylsulfanyl]phenyl]acetic acid
SMILESCc1oc(-c2ccccc2)nc1COc1cccc(CSc2ccc(CC(=O)O)cc2Cl)c1
InChIInChI=1S/C26H22ClNO4S/c1-17-23(28-26(32-17)20-7-3-2-4-8-20)15-31-21-9-5-6-19(12-21)16-33-24-11-10-18(13-22(24)27)14-25(29)30/h2-13H,14-16H2,1H3,(H,29,30)
InChIKeyMVBHGHWEMIDUGZ-UHFFFAOYSA-N
MW479.99 g/mol
LogP6.80
Rot. Bonds9

About 2-[3-chloro-4-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methylsulfanyl]phenyl]acetic acid

2-[3-chloro-4-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methylsulfanyl]phenyl]acetic acid (PubChem CID 68886942) has the molecular formula C26H22ClNO4S and a molecular weight of 479.99 g/mol. Its IUPAC name is 2-[3-chloro-4-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methylsulfanyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methylsulfanyl]phenyl]acetic acid
PubChem CID68886942
Molecular FormulaC26H22ClNO4S
Molecular Weight479.99 g/mol
Exact Mass479.10
IUPAC Name2-[3-chloro-4-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methylsulfanyl]phenyl]acetic acid
SMILESCc1oc(-c2ccccc2)nc1COc1cccc(CSc2ccc(CC(=O)O)cc2Cl)c1
InChIInChI=1S/C26H22ClNO4S/c1-17-23(28-26(32-17)20-7-3-2-4-8-20)15-31-21-9-5-6-19(12-21)16-33-24-11-10-18(13-22(24)27)14-25(29)30/h2-13H,14-16H2,1H3,(H,29,30)
InChIKeyMVBHGHWEMIDUGZ-UHFFFAOYSA-N
XLogP6.80
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.99
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-chloro-4-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methylsulfanyl]phenyl]acetic acid with MolForge

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Related Compounds

2-[3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetic acid
CID 68883980
2-[2-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetic acid
CID 68884245
[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methanol
CID 11140977
2-[3-[2-[5-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]acetic acid
CID 22169970
2-[(4-methylphenoxy)carbonyl-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]amino]acetic acid
CID 22087654
2-[5-chloro-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetic acid
CID 68884683
1-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propan-2-one
CID 59067238
2-[5-methyl-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetic acid
CID 68883808
2-[3-[2-[2-[4-(dimethylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]acetic acid
CID 22169844
1-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]propan-2-one
CID 67695187
2-[[3-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methylsulfanyl]acetic acid
CID 22169888
2-methyl-2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylsulfanyl]propanoic acid
CID 22169941

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methylsulfanyl]phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-4-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methylsulfanyl]phenyl]acetic acid (CID 68886942) is 2-[3-chloro-4-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methylsulfanyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methylsulfanyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methylsulfanyl]phenyl]acetic acid is Cc1oc(-c2ccccc2)nc1COc1cccc(CSc2ccc(CC(=O)O)cc2Cl)c1.
What is the InChIKey of 2-[3-chloro-4-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methylsulfanyl]phenyl]acetic acid?
The InChIKey is MVBHGHWEMIDUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO4S/c1-17-23(28-26(32-17)20-7-3-2-4-8-20)15-31-21-9-5-6-19(12-21)16-33-24-11-10-18(13-22(24)27)14-25(29)30/h2-13H,14-16H2,1H3,(H,29,30).
What are the key properties of 2-[3-chloro-4-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methylsulfanyl]phenyl]acetic acid?
2-[3-chloro-4-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methylsulfanyl]phenyl]acetic acid has a molecular weight of 479.99 g/mol, XLogP of 6.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methylsulfanyl]phenyl]acetic acid is sourced from PubChem (CID 68886942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).