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

C24H23N3O4 — CID 23626920

IUPACmethyl 5-[(Z)-1-(3-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)c2cccc(C#N)c2)cc(C)c1OC
InChIInChI=1S/C24H23N3O4/c1-15-11-19(13-21(23(15)29-3)24(28)30-4)20(18-8-5-7-17(12-18)14-25)9-6-10-22-27-26-16(2)31-22/h5,7-9,11-13H,6,10H2,1-4H3/b20-9-
InChIKeyFMCGSEUOYVZOCR-UKWGHVSLSA-N
MW417.47 g/mol
LogP4.42
Rot. Bonds7

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

methyl 5-[(Z)-1-(3-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzoate (PubChem CID 23626920) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is methyl 5-[(Z)-1-(3-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[(Z)-1-(3-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzoate
PubChem CID23626920
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Namemethyl 5-[(Z)-1-(3-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)c2cccc(C#N)c2)cc(C)c1OC
InChIInChI=1S/C24H23N3O4/c1-15-11-19(13-21(23(15)29-3)24(28)30-4)20(18-8-5-7-17(12-18)14-25)9-6-10-22-27-26-16(2)31-22/h5,7-9,11-13H,6,10H2,1-4H3/b20-9-
InChIKeyFMCGSEUOYVZOCR-UKWGHVSLSA-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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Related Compounds

S-methyl 5-[(Z)-1-(3-cyanophenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-2-methoxy-3-methylbenzenecarbothioate
CID 23625032
S-methyl 5-[(Z)-1-(4-cyanophenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-2-methoxy-3-methylbenzenecarbothioate
CID 23625033
S-methyl 5-[(E)-1-(4-cyanophenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-2-methoxy-3-methylbenzenecarbothioate
CID 23625193
S-methyl 5-[(Z)-1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzenecarbothioate
CID 23624699
Methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoate
CID 23626760
Methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzoate
CID 23626918
S-methyl 5-[(Z)-1-(3-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzenecarbothioate
CID 23624698
S-methyl 5-[(E)-1-(3-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzenecarbothioate
CID 23624867
S-methyl 5-[(E)-1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzenecarbothioate
CID 23624868
S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-3-methylbenzenecarbothioate
CID 23624869
S-methyl 5-[(E)-1-(3-cyanophenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-2-methoxy-3-methylbenzenecarbothioate
CID 23625192
methyl 5-[(Z)-1-(3-cyanophenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-2-methoxy-3-methylbenzoate
CID 23626917

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(Z)-1-(3-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-(3-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzoate (CID 23626920) is methyl 5-[(Z)-1-(3-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-(3-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-(3-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)c2cccc(C#N)c2)cc(C)c1OC.
What is the InChIKey of methyl 5-[(Z)-1-(3-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzoate?
The InChIKey is FMCGSEUOYVZOCR-UKWGHVSLSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-15-11-19(13-21(23(15)29-3)24(28)30-4)20(18-8-5-7-17(12-18)14-25)9-6-10-22-27-26-16(2)31-22/h5,7-9,11-13H,6,10H2,1-4H3/b20-9-.
What are the key properties of methyl 5-[(Z)-1-(3-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzoate?
methyl 5-[(Z)-1-(3-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-(3-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzoate is sourced from PubChem (CID 23626920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).