3-[3-chloro-5-(2,6-dimethoxy-4-methylphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid;3-[3-chloro-5-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid

C41H40Cl2N4O10 — CID 158048834

IUPAC3-[3-chloro-5-(2,6-dimethoxy-4-methylphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid;3-[3-chloro-5-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid
SMILESCOc1cc(C)cc(OC)c1-c1cc(Cl)cc(C(CC(=O)O)c2nnc(C)o2)c1.COc1cccc(OC)c1-c1cc(Cl)cc(C(CC(=O)O)c2nnc(C)o2)c1
InChIInChI=1S/C21H21ClN2O5.C20H19ClN2O5/c1-11-5-17(27-3)20(18(6-11)28-4)14-7-13(8-15(22)9-14)16(10-19(25)26)21-24-23-12(2)29-21;1-11-22-23-20(28-11)15(10-18(24)25)12-7-13(9-14(21)8-12)19-16(26-2)5-4-6-17(19)27-3/h5-9,16H,10H2,1-4H3,(H,25,26);4-9,15H,10H2,1-3H3,(H,24,25)
InChIKeyFJFTZMAURVAVDI-UHFFFAOYSA-N
MW819.69 g/mol
LogP8.95
Rot. Bonds14

About 3-[3-chloro-5-(2,6-dimethoxy-4-methylphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid;3-[3-chloro-5-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid

3-[3-chloro-5-(2,6-dimethoxy-4-methylphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid;3-[3-chloro-5-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid (PubChem CID 158048834) has the molecular formula C41H40Cl2N4O10 and a molecular weight of 819.69 g/mol. Its IUPAC name is 3-[3-chloro-5-(2,6-dimethoxy-4-methylphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid;3-[3-chloro-5-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-chloro-5-(2,6-dimethoxy-4-methylphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid;3-[3-chloro-5-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid
PubChem CID158048834
Molecular FormulaC41H40Cl2N4O10
Molecular Weight819.69 g/mol
Exact Mass818.21
IUPAC Name3-[3-chloro-5-(2,6-dimethoxy-4-methylphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid;3-[3-chloro-5-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid
SMILESCOc1cc(C)cc(OC)c1-c1cc(Cl)cc(C(CC(=O)O)c2nnc(C)o2)c1.COc1cccc(OC)c1-c1cc(Cl)cc(C(CC(=O)O)c2nnc(C)o2)c1
InChIInChI=1S/C21H21ClN2O5.C20H19ClN2O5/c1-11-5-17(27-3)20(18(6-11)28-4)14-7-13(8-15(22)9-14)16(10-19(25)26)21-24-23-12(2)29-21;1-11-22-23-20(28-11)15(10-18(24)25)12-7-13(9-14(21)8-12)19-16(26-2)5-4-6-17(19)27-3/h5-9,16H,10H2,1-4H3,(H,25,26);4-9,15H,10H2,1-3H3,(H,24,25)
InChIKeyFJFTZMAURVAVDI-UHFFFAOYSA-N
XLogP8.95
TPSA189.36 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.69
LogP ≤ 58.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 3-[3-chloro-5-(2,6-dimethoxy-4-methylphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid;3-[3-chloro-5-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-(2,6-dimethoxy-4-methylphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid;3-[3-chloro-5-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid?
The IUPAC name of 3-[3-chloro-5-(2,6-dimethoxy-4-methylphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid;3-[3-chloro-5-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid (CID 158048834) is 3-[3-chloro-5-(2,6-dimethoxy-4-methylphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid;3-[3-chloro-5-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[3-chloro-5-(2,6-dimethoxy-4-methylphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid;3-[3-chloro-5-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid?
The canonical SMILES for 3-[3-chloro-5-(2,6-dimethoxy-4-methylphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid;3-[3-chloro-5-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid is COc1cc(C)cc(OC)c1-c1cc(Cl)cc(C(CC(=O)O)c2nnc(C)o2)c1.COc1cccc(OC)c1-c1cc(Cl)cc(C(CC(=O)O)c2nnc(C)o2)c1.
What is the InChIKey of 3-[3-chloro-5-(2,6-dimethoxy-4-methylphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid;3-[3-chloro-5-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid?
The InChIKey is FJFTZMAURVAVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O5.C20H19ClN2O5/c1-11-5-17(27-3)20(18(6-11)28-4)14-7-13(8-15(22)9-14)16(10-19(25)26)21-24-23-12(2)29-21;1-11-22-23-20(28-11)15(10-18(24)25)12-7-13(9-14(21)8-12)19-16(26-2)5-4-6-17(19)27-3/h5-9,16H,10H2,1-4H3,(H,25,26);4-9,15H,10H2,1-3H3,(H,24,25).
What are the key properties of 3-[3-chloro-5-(2,6-dimethoxy-4-methylphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid;3-[3-chloro-5-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid?
3-[3-chloro-5-(2,6-dimethoxy-4-methylphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid;3-[3-chloro-5-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid has a molecular weight of 819.69 g/mol, XLogP of 8.95, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-(2,6-dimethoxy-4-methylphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid;3-[3-chloro-5-(2,6-dimethoxyphenyl)phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid is sourced from PubChem (CID 158048834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).