3-[4-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid

C20H16ClF2NO4 — CID 45380639

IUPAC3-[4-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid
SMILESCc1onc(-c2ccc(Cl)cc2)c1COc1c(F)cc(CCC(=O)O)cc1F
InChIInChI=1S/C20H16ClF2NO4/c1-11-15(19(24-28-11)13-3-5-14(21)6-4-13)10-27-20-16(22)8-12(9-17(20)23)2-7-18(25)26/h3-6,8-9H,2,7,10H2,1H3,(H,25,26)
InChIKeyCTMKKISEWJCPHD-UHFFFAOYSA-N
MW407.80 g/mol
LogP5.18
Rot. Bonds7

About 3-[4-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid

3-[4-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid (PubChem CID 45380639) has the molecular formula C20H16ClF2NO4 and a molecular weight of 407.80 g/mol. Its IUPAC name is 3-[4-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid
PubChem CID45380639
Molecular FormulaC20H16ClF2NO4
Molecular Weight407.80 g/mol
Exact Mass407.07
IUPAC Name3-[4-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid
SMILESCc1onc(-c2ccc(Cl)cc2)c1COc1c(F)cc(CCC(=O)O)cc1F
InChIInChI=1S/C20H16ClF2NO4/c1-11-15(19(24-28-11)13-3-5-14(21)6-4-13)10-27-20-16(22)8-12(9-17(20)23)2-7-18(25)26/h3-6,8-9H,2,7,10H2,1H3,(H,25,26)
InChIKeyCTMKKISEWJCPHD-UHFFFAOYSA-N
XLogP5.18
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.80
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic 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

3-[3,5-difluoro-4-[2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-2-oxoethoxy]phenyl]propanoic acid
CID 45380737
3-[3-fluoro-5-methyl-4-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methoxy]phenyl]propanoic acid
CID 67357271
3-[4-[[3-(4-chloro-3-fluorophenyl)-5-(fluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid
CID 90443676
3-[3,5-difluoro-4-[[3-(4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoic acid
CID 90418333
3-[4-[[3-(3,4-difluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid
CID 90418666
3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluoro-2-methylphenyl]propanoic acid
CID 85472618
3-[4-[[3-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid
CID 91810822
ethyl 3-[4-[[2-(4-chlorophenyl)-5-methyl-4-(trifluoromethyl)thiophen-3-yl]methoxy]-3,5-difluorophenyl]propanoate
CID 90418017
methyl 3-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-1,2-oxazole-5-carboxylate
CID 67492296
ethyl 3-[4-[[3-(4-chlorophenyl)-5-fluorothiophen-2-yl]methoxy]-3,5-difluorophenyl]propanoate
CID 90418275
methyl 3-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-1H-pyrazole-5-carboxylate
CID 66643834
3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propan-1-ol
CID 85472360

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid (CID 45380639) is 3-[4-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid is Cc1onc(-c2ccc(Cl)cc2)c1COc1c(F)cc(CCC(=O)O)cc1F.
What is the InChIKey of 3-[4-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The InChIKey is CTMKKISEWJCPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF2NO4/c1-11-15(19(24-28-11)13-3-5-14(21)6-4-13)10-27-20-16(22)8-12(9-17(20)23)2-7-18(25)26/h3-6,8-9H,2,7,10H2,1H3,(H,25,26).
What are the key properties of 3-[4-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
3-[4-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid has a molecular weight of 407.80 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid is sourced from PubChem (CID 45380639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).