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

C27H30N2O7 — CID 90944863

IUPACmethyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-2-enyl]-3-methylbenzoate
SMILESCOC(=O)c1cc(C(C=CCc2nnc(C)o2)c2cc(C)c(OC)c(C(=O)OC)c2)cc(C)c1OC
InChIInChI=1S/C27H30N2O7/c1-15-11-18(13-21(24(15)32-4)26(30)34-6)20(9-8-10-23-29-28-17(3)36-23)19-12-16(2)25(33-5)22(14-19)27(31)35-7/h8-9,11-14,20H,10H2,1-7H3
InChIKeyYKZIFLLGSQHJAI-UHFFFAOYSA-N
MW494.54 g/mol
LogP4.52
Rot. Bonds9

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

methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-2-enyl]-3-methylbenzoate (PubChem CID 90944863) has the molecular formula C27H30N2O7 and a molecular weight of 494.54 g/mol. Its IUPAC name is methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-2-enyl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-2-enyl]-3-methylbenzoate
PubChem CID90944863
Molecular FormulaC27H30N2O7
Molecular Weight494.54 g/mol
Exact Mass494.21
IUPAC Namemethyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-2-enyl]-3-methylbenzoate
SMILESCOC(=O)c1cc(C(C=CCc2nnc(C)o2)c2cc(C)c(OC)c(C(=O)OC)c2)cc(C)c1OC
InChIInChI=1S/C27H30N2O7/c1-15-11-18(13-21(24(15)32-4)26(30)34-6)20(9-8-10-23-29-28-17(3)36-23)19-12-16(2)25(33-5)22(14-19)27(31)35-7/h8-9,11-14,20H,10H2,1-7H3
InChIKeyYKZIFLLGSQHJAI-UHFFFAOYSA-N
XLogP4.52
TPSA109.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-2-enyl]-3-methylbenzoate?
The IUPAC name of methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-2-enyl]-3-methylbenzoate (CID 90944863) is methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-2-enyl]-3-methylbenzoate.
What is the SMILES notation for methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-2-enyl]-3-methylbenzoate?
The canonical SMILES for methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-2-enyl]-3-methylbenzoate is COC(=O)c1cc(C(C=CCc2nnc(C)o2)c2cc(C)c(OC)c(C(=O)OC)c2)cc(C)c1OC.
What is the InChIKey of methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-2-enyl]-3-methylbenzoate?
The InChIKey is YKZIFLLGSQHJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O7/c1-15-11-18(13-21(24(15)32-4)26(30)34-6)20(9-8-10-23-29-28-17(3)36-23)19-12-16(2)25(33-5)22(14-19)27(31)35-7/h8-9,11-14,20H,10H2,1-7H3.
What are the key properties of methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-2-enyl]-3-methylbenzoate?
methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-2-enyl]-3-methylbenzoate has a molecular weight of 494.54 g/mol, XLogP of 4.52, 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-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-2-enyl]-3-methylbenzoate is sourced from PubChem (CID 90944863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).