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

C27H30N2O6S — CID 23626919

IUPACmethyl 2-methoxy-5-[(Z)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzoate
SMILESCOC(=O)c1cc(/C(=C/CCc2nnc(C)o2)c2cc(C)c(OC)c(C(=O)SC)c2)cc(C)c1OC
InChIInChI=1S/C27H30N2O6S/c1-15-11-18(13-21(24(15)32-4)26(30)34-6)20(9-8-10-23-29-28-17(3)35-23)19-12-16(2)25(33-5)22(14-19)27(31)36-7/h9,11-14H,8,10H2,1-7H3/b20-9-
InChIKeyOVNBVKFBKOVILI-UKWGHVSLSA-N
MW510.61 g/mol
LogP5.37
Rot. Bonds9

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

methyl 2-methoxy-5-[(Z)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzoate (PubChem CID 23626919) has the molecular formula C27H30N2O6S and a molecular weight of 510.61 g/mol. Its IUPAC name is methyl 2-methoxy-5-[(Z)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-5-[(Z)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzoate
PubChem CID23626919
Molecular FormulaC27H30N2O6S
Molecular Weight510.61 g/mol
Exact Mass510.18
IUPAC Namemethyl 2-methoxy-5-[(Z)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzoate
SMILESCOC(=O)c1cc(/C(=C/CCc2nnc(C)o2)c2cc(C)c(OC)c(C(=O)SC)c2)cc(C)c1OC
InChIInChI=1S/C27H30N2O6S/c1-15-11-18(13-21(24(15)32-4)26(30)34-6)20(9-8-10-23-29-28-17(3)35-23)19-12-16(2)25(33-5)22(14-19)27(31)36-7/h9,11-14H,8,10H2,1-7H3/b20-9-
InChIKeyOVNBVKFBKOVILI-UKWGHVSLSA-N
XLogP5.37
TPSA100.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.61
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze methyl 2-methoxy-5-[(Z)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5-[(Z)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzoate?
The IUPAC name of methyl 2-methoxy-5-[(Z)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzoate (CID 23626919) is methyl 2-methoxy-5-[(Z)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzoate.
What is the SMILES notation for methyl 2-methoxy-5-[(Z)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzoate?
The canonical SMILES for methyl 2-methoxy-5-[(Z)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzoate is COC(=O)c1cc(/C(=C/CCc2nnc(C)o2)c2cc(C)c(OC)c(C(=O)SC)c2)cc(C)c1OC.
What is the InChIKey of methyl 2-methoxy-5-[(Z)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzoate?
The InChIKey is OVNBVKFBKOVILI-UKWGHVSLSA-N. The full InChI is InChI=1S/C27H30N2O6S/c1-15-11-18(13-21(24(15)32-4)26(30)34-6)20(9-8-10-23-29-28-17(3)35-23)19-12-16(2)25(33-5)22(14-19)27(31)36-7/h9,11-14H,8,10H2,1-7H3/b20-9-.
What are the key properties of methyl 2-methoxy-5-[(Z)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzoate?
methyl 2-methoxy-5-[(Z)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzoate has a molecular weight of 510.61 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-5-[(Z)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzoate is sourced from PubChem (CID 23626919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).