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

C27H30N2O7 — CID 23626918

IUPACmethyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzoate
SMILESCOC(=O)c1cc(C(=CCCc2nnc(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/h9,11-14H,8,10H2,1-7H3
InChIKeyWOKRKDWPWLPAQX-UHFFFAOYSA-N
MW494.54 g/mol
LogP4.65
Rot. Bonds9

About 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

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 (PubChem CID 23626918) 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-1-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-1-enyl]-3-methylbenzoate
PubChem CID23626918
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-1-enyl]-3-methylbenzoate
SMILESCOC(=O)c1cc(C(=CCCc2nnc(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/h9,11-14H,8,10H2,1-7H3
InChIKeyWOKRKDWPWLPAQX-UHFFFAOYSA-N
XLogP4.65
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 ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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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
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-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzoate
CID 23626920
methyl 5-[(Z)-1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzoate
CID 23626921

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-1-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-1-enyl]-3-methylbenzoate (CID 23626918) is 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.
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-1-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-1-enyl]-3-methylbenzoate is COC(=O)c1cc(C(=CCCc2nnc(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-1-enyl]-3-methylbenzoate?
The InChIKey is WOKRKDWPWLPAQX-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/h9,11-14H,8,10H2,1-7H3.
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-1-enyl]-3-methylbenzoate?
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 has a molecular weight of 494.54 g/mol, XLogP of 4.65, 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-1-enyl]-3-methylbenzoate is sourced from PubChem (CID 23626918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).