5-[1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzoic acid

C23H21N3O4 — CID 69189215

IUPAC5-[1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzoic acid
SMILESCOc1c(C)cc(C(=CCCc2nnc(C)o2)c2ccc(C#N)cc2)cc1C(=O)O
InChIInChI=1S/C23H21N3O4/c1-14-11-18(12-20(23(27)28)22(14)29-3)19(17-9-7-16(13-24)8-10-17)5-4-6-21-26-25-15(2)30-21/h5,7-12H,4,6H2,1-3H3,(H,27,28)
InChIKeyJTXRBAPCUAMRSJ-UHFFFAOYSA-N
MW403.44 g/mol
LogP4.33
Rot. Bonds7

About 5-[1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzoic acid

5-[1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzoic acid (PubChem CID 69189215) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 5-[1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzoic acid.

Molecular Properties

Compound Name5-[1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzoic acid
PubChem CID69189215
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name5-[1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzoic acid
SMILESCOc1c(C)cc(C(=CCCc2nnc(C)o2)c2ccc(C#N)cc2)cc1C(=O)O
InChIInChI=1S/C23H21N3O4/c1-14-11-18(12-20(23(27)28)22(14)29-3)19(17-9-7-16(13-24)8-10-17)5-4-6-21-26-25-15(2)30-21/h5,7-12H,4,6H2,1-3H3,(H,27,28)
InChIKeyJTXRBAPCUAMRSJ-UHFFFAOYSA-N
XLogP4.33
TPSA109.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzoic acid?
The IUPAC name of 5-[1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzoic acid (CID 69189215) is 5-[1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzoic acid.
What is the SMILES notation for 5-[1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzoic acid?
The canonical SMILES for 5-[1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzoic acid is COc1c(C)cc(C(=CCCc2nnc(C)o2)c2ccc(C#N)cc2)cc1C(=O)O.
What is the InChIKey of 5-[1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzoic acid?
The InChIKey is JTXRBAPCUAMRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-14-11-18(12-20(23(27)28)22(14)29-3)19(17-9-7-16(13-24)8-10-17)5-4-6-21-26-25-15(2)30-21/h5,7-12H,4,6H2,1-3H3,(H,27,28).
What are the key properties of 5-[1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzoic acid?
5-[1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzoic acid has a molecular weight of 403.44 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzoic acid is sourced from PubChem (CID 69189215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).