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

C24H23N3O4 — CID 23626921

IUPACmethyl 5-[(Z)-1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzoate
SMILESCOC(=O)c1cc(/C(=C\CCc2nnc(C)o2)c2ccc(C#N)cc2)cc(C)c1OC
InChIInChI=1S/C24H23N3O4/c1-15-12-19(13-21(23(15)29-3)24(28)30-4)20(18-10-8-17(14-25)9-11-18)6-5-7-22-27-26-16(2)31-22/h6,8-13H,5,7H2,1-4H3/b20-6-
InChIKeyPQFWCZXQPLQGKG-IOXNKQMXSA-N
MW417.47 g/mol
LogP4.42
Rot. Bonds7

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

methyl 5-[(Z)-1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzoate (PubChem CID 23626921) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is methyl 5-[(Z)-1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[(Z)-1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzoate
PubChem CID23626921
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Namemethyl 5-[(Z)-1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzoate
SMILESCOC(=O)c1cc(/C(=C\CCc2nnc(C)o2)c2ccc(C#N)cc2)cc(C)c1OC
InChIInChI=1S/C24H23N3O4/c1-15-12-19(13-21(23(15)29-3)24(28)30-4)20(18-10-8-17(14-25)9-11-18)6-5-7-22-27-26-16(2)31-22/h6,8-13H,5,7H2,1-4H3/b20-6-
InChIKeyPQFWCZXQPLQGKG-IOXNKQMXSA-N
XLogP4.42
TPSA98.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(Z)-1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzoate?
The IUPAC name of methyl 5-[(Z)-1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzoate (CID 23626921) is methyl 5-[(Z)-1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzoate.
What is the SMILES notation for methyl 5-[(Z)-1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzoate?
The canonical SMILES for methyl 5-[(Z)-1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzoate is COC(=O)c1cc(/C(=C\CCc2nnc(C)o2)c2ccc(C#N)cc2)cc(C)c1OC.
What is the InChIKey of methyl 5-[(Z)-1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzoate?
The InChIKey is PQFWCZXQPLQGKG-IOXNKQMXSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-15-12-19(13-21(23(15)29-3)24(28)30-4)20(18-10-8-17(14-25)9-11-18)6-5-7-22-27-26-16(2)31-22/h6,8-13H,5,7H2,1-4H3/b20-6-.
What are the key properties of methyl 5-[(Z)-1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzoate?
methyl 5-[(Z)-1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzoate has a molecular weight of 417.47 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(Z)-1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzoate is sourced from PubChem (CID 23626921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).