2-(4-cyanoanilino)-2-[4,5-dimethoxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]propanoic acid

C21H20N4O5 — CID 90761334

IUPAC2-(4-cyanoanilino)-2-[4,5-dimethoxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]propanoic acid
SMILESCOc1cc(-c2noc(C)n2)c(C(C)(Nc2ccc(C#N)cc2)C(=O)O)cc1OC
InChIInChI=1S/C21H20N4O5/c1-12-23-19(25-30-12)15-9-17(28-3)18(29-4)10-16(15)21(2,20(26)27)24-14-7-5-13(11-22)6-8-14/h5-10,24H,1-4H3,(H,26,27)
InChIKeyFWMWWHPPCMJJKG-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.35
Rot. Bonds7

About 2-(4-cyanoanilino)-2-[4,5-dimethoxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]propanoic acid

2-(4-cyanoanilino)-2-[4,5-dimethoxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]propanoic acid (PubChem CID 90761334) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-2-[4,5-dimethoxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-(4-cyanoanilino)-2-[4,5-dimethoxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]propanoic acid
PubChem CID90761334
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name2-(4-cyanoanilino)-2-[4,5-dimethoxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]propanoic acid
SMILESCOc1cc(-c2noc(C)n2)c(C(C)(Nc2ccc(C#N)cc2)C(=O)O)cc1OC
InChIInChI=1S/C21H20N4O5/c1-12-23-19(25-30-12)15-9-17(28-3)18(29-4)10-16(15)21(2,20(26)27)24-14-7-5-13(11-22)6-8-14/h5-10,24H,1-4H3,(H,26,27)
InChIKeyFWMWWHPPCMJJKG-UHFFFAOYSA-N
XLogP3.35
TPSA130.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-cyanoanilino)-2-(2,5-dimethoxyphenyl)propanoic acid
CID 54054061
4-(4-cyano-2-methoxyphenoxy)-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]butanamide
CID 55765783
N-(4-cyanophenyl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
CID 46292631
2-(4-cyanoanilino)-2-[5-ethyl-2-(2-methoxyethoxy)phenyl]propanoic acid
CID 54148408
4-[2-methoxy-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoic acid
CID 169094894
2-(4-cyanoanilino)-2-[2-(2-hydroxyethoxy)-3,5-diiodophenyl]propanoic acid
CID 90815896
N-(4-cyanophenyl)-3,5-dimethoxy-4-methylbenzamide
CID 8009162
2-(4-cyanoanilino)-N-(3,4-dimethoxyphenyl)acetamide
CID 26437501
4-cyano-N-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]benzamide
CID 53078613
2-(4-cyano-2-methoxyphenoxy)-2-methylpropanoic acid
CID 114992062
2-(4-cyanoanilino)-2-[3,5-dichloro-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propanoic acid
CID 54414433
4-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 129038073

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-2-[4,5-dimethoxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]propanoic acid?
The IUPAC name of 2-(4-cyanoanilino)-2-[4,5-dimethoxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]propanoic acid (CID 90761334) is 2-(4-cyanoanilino)-2-[4,5-dimethoxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]propanoic acid.
What is the SMILES notation for 2-(4-cyanoanilino)-2-[4,5-dimethoxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]propanoic acid?
The canonical SMILES for 2-(4-cyanoanilino)-2-[4,5-dimethoxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]propanoic acid is COc1cc(-c2noc(C)n2)c(C(C)(Nc2ccc(C#N)cc2)C(=O)O)cc1OC.
What is the InChIKey of 2-(4-cyanoanilino)-2-[4,5-dimethoxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]propanoic acid?
The InChIKey is FWMWWHPPCMJJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-12-23-19(25-30-12)15-9-17(28-3)18(29-4)10-16(15)21(2,20(26)27)24-14-7-5-13(11-22)6-8-14/h5-10,24H,1-4H3,(H,26,27).
What are the key properties of 2-(4-cyanoanilino)-2-[4,5-dimethoxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]propanoic acid?
2-(4-cyanoanilino)-2-[4,5-dimethoxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]propanoic acid has a molecular weight of 408.41 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-2-[4,5-dimethoxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]propanoic acid is sourced from PubChem (CID 90761334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).