methyl 4-[5-[3-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]benzoate

C27H20N4O4 — CID 88984323

IUPACmethyl 4-[5-[3-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]benzoate
SMILESC=C(C)c1ccc(-c2nnc(-c3cccc(-c4nnc(-c5ccc(C(=O)OC)cc5)o4)c3)o2)cc1
InChIInChI=1S/C27H20N4O4/c1-16(2)17-7-9-18(10-8-17)23-28-30-25(34-23)21-5-4-6-22(15-21)26-31-29-24(35-26)19-11-13-20(14-12-19)27(32)33-3/h4-15H,1H2,2-3H3
InChIKeyHRCNPAUIRUUEDS-UHFFFAOYSA-N
MW464.48 g/mol
LogP5.94
Rot. Bonds6

About methyl 4-[5-[3-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]benzoate

methyl 4-[5-[3-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]benzoate (PubChem CID 88984323) has the molecular formula C27H20N4O4 and a molecular weight of 464.48 g/mol. Its IUPAC name is methyl 4-[5-[3-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[3-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]benzoate
PubChem CID88984323
Molecular FormulaC27H20N4O4
Molecular Weight464.48 g/mol
Exact Mass464.15
IUPAC Namemethyl 4-[5-[3-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]benzoate
SMILESC=C(C)c1ccc(-c2nnc(-c3cccc(-c4nnc(-c5ccc(C(=O)OC)cc5)o4)c3)o2)cc1
InChIInChI=1S/C27H20N4O4/c1-16(2)17-7-9-18(10-8-17)23-28-30-25(34-23)21-5-4-6-22(15-21)26-31-29-24(35-26)19-11-13-20(14-12-19)27(32)33-3/h4-15H,1H2,2-3H3
InChIKeyHRCNPAUIRUUEDS-UHFFFAOYSA-N
XLogP5.94
TPSA104.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.48
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[5-[3-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]benzoate with MolForge

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Related Compounds

methyl 4-[1-[2-[4-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]hydrazinyl]ethenyl]benzoate
CID 89169855
2-(4-tert-butylphenyl)-5-[3-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 88993116
methyl 4-[5-(3,4,5-trimethylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
CID 58104852
methyl 4-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]carbamoylamino]benzoate
CID 46387997
methyl 3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate
CID 177007637
methyl 5-(3-hydroxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112685435
methyl 2-phenylazulene-6-carboxylate
CID 23257786
methyl 5-(3-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619027
N-(3,5-dimethylphenyl)-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 30708165
N-(3-methylbutan-2-yl)-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 43048902
methyl 4-[5-(3,4-dihydronaphthalen-1-yl)-1,3,4-oxadiazol-2-yl]benzoate
CID 126762850
methyl 4-[5-(3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 75456998

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[3-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]benzoate?
The IUPAC name of methyl 4-[5-[3-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]benzoate (CID 88984323) is methyl 4-[5-[3-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[3-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-[3-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]benzoate is C=C(C)c1ccc(-c2nnc(-c3cccc(-c4nnc(-c5ccc(C(=O)OC)cc5)o4)c3)o2)cc1.
What is the InChIKey of methyl 4-[5-[3-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]benzoate?
The InChIKey is HRCNPAUIRUUEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O4/c1-16(2)17-7-9-18(10-8-17)23-28-30-25(34-23)21-5-4-6-22(15-21)26-31-29-24(35-26)19-11-13-20(14-12-19)27(32)33-3/h4-15H,1H2,2-3H3.
What are the key properties of methyl 4-[5-[3-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]benzoate?
methyl 4-[5-[3-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]benzoate has a molecular weight of 464.48 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[3-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]benzoate is sourced from PubChem (CID 88984323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).