3-[4-[2-[2-(5-chlorothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-3-ethoxypropanoic acid

C21H22ClNO5S — CID 68882740

IUPAC3-[4-[2-[2-(5-chlorothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-3-ethoxypropanoic acid
SMILESCCOC(CC(=O)O)c1ccc(OCCc2nc(-c3ccc(Cl)s3)oc2C)cc1
InChIInChI=1S/C21H22ClNO5S/c1-3-26-17(12-20(24)25)14-4-6-15(7-5-14)27-11-10-16-13(2)28-21(23-16)18-8-9-19(22)29-18/h4-9,17H,3,10-12H2,1-2H3,(H,24,25)
InChIKeyDRGSNVDVXFIDKY-UHFFFAOYSA-N
MW435.93 g/mol
LogP5.54
Rot. Bonds10

About 3-[4-[2-[2-(5-chlorothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-3-ethoxypropanoic acid

3-[4-[2-[2-(5-chlorothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-3-ethoxypropanoic acid (PubChem CID 68882740) has the molecular formula C21H22ClNO5S and a molecular weight of 435.93 g/mol. Its IUPAC name is 3-[4-[2-[2-(5-chlorothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-3-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[2-(5-chlorothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-3-ethoxypropanoic acid
PubChem CID68882740
Molecular FormulaC21H22ClNO5S
Molecular Weight435.93 g/mol
Exact Mass435.09
IUPAC Name3-[4-[2-[2-(5-chlorothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-3-ethoxypropanoic acid
SMILESCCOC(CC(=O)O)c1ccc(OCCc2nc(-c3ccc(Cl)s3)oc2C)cc1
InChIInChI=1S/C21H22ClNO5S/c1-3-26-17(12-20(24)25)14-4-6-15(7-5-14)27-11-10-16-13(2)28-21(23-16)18-8-9-19(22)29-18/h4-9,17H,3,10-12H2,1-2H3,(H,24,25)
InChIKeyDRGSNVDVXFIDKY-UHFFFAOYSA-N
XLogP5.54
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.93
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-[2-[2-(5-chlorothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-3-ethoxypropanoic acid with MolForge

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Related Compounds

3-ethoxy-3-[4-[3-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)propoxy]phenyl]propanoic acid
CID 68883339
3-ethoxy-3-[4-[2-(5-methyl-2-quinolin-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 68884758
(2S)-3-[4-[[2-(5-chlorothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoic acid
CID 68883232
3-ethoxy-3-[4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]propanoic acid
CID 68883601
(3S)-3-[4-[3-(3,4-dichlorophenyl)propoxy]phenyl]-3-ethoxypropanoic acid
CID 124564471
(3R)-3-[4-[3-(3,4-dichlorophenyl)propoxy]phenyl]-3-ethoxypropanoic acid
CID 124564472
ethyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 74368608
ethyl (2R)-2-ethoxy-3-[4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy]phenyl]propanoate
CID 10477742
3-[[4-[2-[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-4-(4-methylphenoxy)-4-oxobutanoic acid
CID 20723573
bromo (2S)-2-ethoxy-5-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]pentanoate
CID 91607136
2-[5-(5-chlorothiophen-2-yl)-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]acetic acid
CID 59385100
3-ethoxy-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-oxopropanoic acid
CID 10788402

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-(5-chlorothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-3-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[2-(5-chlorothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-3-ethoxypropanoic acid (CID 68882740) is 3-[4-[2-[2-(5-chlorothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-3-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[2-(5-chlorothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-3-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[2-(5-chlorothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-3-ethoxypropanoic acid is CCOC(CC(=O)O)c1ccc(OCCc2nc(-c3ccc(Cl)s3)oc2C)cc1.
What is the InChIKey of 3-[4-[2-[2-(5-chlorothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-3-ethoxypropanoic acid?
The InChIKey is DRGSNVDVXFIDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO5S/c1-3-26-17(12-20(24)25)14-4-6-15(7-5-14)27-11-10-16-13(2)28-21(23-16)18-8-9-19(22)29-18/h4-9,17H,3,10-12H2,1-2H3,(H,24,25).
What are the key properties of 3-[4-[2-[2-(5-chlorothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-3-ethoxypropanoic acid?
3-[4-[2-[2-(5-chlorothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-3-ethoxypropanoic acid has a molecular weight of 435.93 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-(5-chlorothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-3-ethoxypropanoic acid is sourced from PubChem (CID 68882740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).