2-methoxyethyl prop-2-enoate;1-methoxyhexane;2-(4-methylphenyl)-5-[4-[(E)-prop-1-enyl]phenyl]-1,3,4-oxadiazole

C31H42N2O5 — CID 91561589

IUPAC2-methoxyethyl prop-2-enoate;1-methoxyhexane;2-(4-methylphenyl)-5-[4-[(E)-prop-1-enyl]phenyl]-1,3,4-oxadiazole
SMILESC/C=C/c1ccc(-c2nnc(-c3ccc(C)cc3)o2)cc1.C=CC(=O)OCCOC.CCCCCCOC
InChIInChI=1S/C18H16N2O.C7H16O.C6H10O3/c1-3-4-14-7-11-16(12-8-14)18-20-19-17(21-18)15-9-5-13(2)6-10-15;1-3-4-5-6-7-8-2;1-3-6(7)9-5-4-8-2/h3-12H,1-2H3;3-7H2,1-2H3;3H,1,4-5H2,2H3/b4-3+;;
InChIKeyWHUSHFYYWKCJCP-CZEFNJPISA-N
MW522.69 g/mol
LogP7.32
Rot. Bonds12

About 2-methoxyethyl prop-2-enoate;1-methoxyhexane;2-(4-methylphenyl)-5-[4-[(E)-prop-1-enyl]phenyl]-1,3,4-oxadiazole

2-methoxyethyl prop-2-enoate;1-methoxyhexane;2-(4-methylphenyl)-5-[4-[(E)-prop-1-enyl]phenyl]-1,3,4-oxadiazole (PubChem CID 91561589) has the molecular formula C31H42N2O5 and a molecular weight of 522.69 g/mol. Its IUPAC name is 2-methoxyethyl prop-2-enoate;1-methoxyhexane;2-(4-methylphenyl)-5-[4-[(E)-prop-1-enyl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methoxyethyl prop-2-enoate;1-methoxyhexane;2-(4-methylphenyl)-5-[4-[(E)-prop-1-enyl]phenyl]-1,3,4-oxadiazole
PubChem CID91561589
Molecular FormulaC31H42N2O5
Molecular Weight522.69 g/mol
Exact Mass522.31
IUPAC Name2-methoxyethyl prop-2-enoate;1-methoxyhexane;2-(4-methylphenyl)-5-[4-[(E)-prop-1-enyl]phenyl]-1,3,4-oxadiazole
SMILESC/C=C/c1ccc(-c2nnc(-c3ccc(C)cc3)o2)cc1.C=CC(=O)OCCOC.CCCCCCOC
InChIInChI=1S/C18H16N2O.C7H16O.C6H10O3/c1-3-4-14-7-11-16(12-8-14)18-20-19-17(21-18)15-9-5-13(2)6-10-15;1-3-4-5-6-7-8-2;1-3-6(7)9-5-4-8-2/h3-12H,1-2H3;3-7H2,1-2H3;3H,1,4-5H2,2H3/b4-3+;;
InChIKeyWHUSHFYYWKCJCP-CZEFNJPISA-N
XLogP7.32
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-methoxyethyl prop-2-enoate;1-methoxyhexane;2-(4-methylphenyl)-5-[4-[(E)-prop-1-enyl]phenyl]-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[4-[5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]hexyl prop-2-enoate
CID 87610857
2-methoxyethyl prop-2-enoate;1-methoxyhexane;2-methyl-5-[2-(4-methylphenyl)ethynyl]-1,3,4-oxadiazole
CID 91179580
6-[3-[5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-(5-prop-2-enoyloxypentoxy)phenoxy]hexyl prop-2-enoate
CID 143836743
bis(2-methoxyethyl prop-2-enoate);bis(1-methoxyhexane);2-(4-methylphenyl)-5-(4-prop-1-ynylphenyl)furan;2-(4-methylphenyl)-5-(4-prop-1-ynylphenyl)thiophene
CID 91495929
6-methoxyhexyl prop-2-enoate;3-methyl-5-(4-methylphenyl)-1,2-oxazole
CID 91122695
4-[(E)-2-[4-[5-(4-dodecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]phenol
CID 136773205
2-[4-[(E)-2-[4-(4-butoxyphenyl)phenyl]ethenyl]phenyl]ethyl prop-2-enoate
CID 130373833
2-methoxyethyl prop-2-enoate;[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl] acetate
CID 90943875
pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl prop-2-enoate;1-methoxyhexane;2-(4-methylphenyl)-5-[4-[(E)-prop-1-enyl]phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-methoxyethyl prop-2-enoate;1-methoxyhexane;2-(4-methylphenyl)-5-[4-[(E)-prop-1-enyl]phenyl]-1,3,4-oxadiazole (CID 91561589) is 2-methoxyethyl prop-2-enoate;1-methoxyhexane;2-(4-methylphenyl)-5-[4-[(E)-prop-1-enyl]phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-methoxyethyl prop-2-enoate;1-methoxyhexane;2-(4-methylphenyl)-5-[4-[(E)-prop-1-enyl]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-methoxyethyl prop-2-enoate;1-methoxyhexane;2-(4-methylphenyl)-5-[4-[(E)-prop-1-enyl]phenyl]-1,3,4-oxadiazole is C/C=C/c1ccc(-c2nnc(-c3ccc(C)cc3)o2)cc1.C=CC(=O)OCCOC.CCCCCCOC.
What is the InChIKey of 2-methoxyethyl prop-2-enoate;1-methoxyhexane;2-(4-methylphenyl)-5-[4-[(E)-prop-1-enyl]phenyl]-1,3,4-oxadiazole?
The InChIKey is WHUSHFYYWKCJCP-CZEFNJPISA-N. The full InChI is InChI=1S/C18H16N2O.C7H16O.C6H10O3/c1-3-4-14-7-11-16(12-8-14)18-20-19-17(21-18)15-9-5-13(2)6-10-15;1-3-4-5-6-7-8-2;1-3-6(7)9-5-4-8-2/h3-12H,1-2H3;3-7H2,1-2H3;3H,1,4-5H2,2H3/b4-3+;;.
What are the key properties of 2-methoxyethyl prop-2-enoate;1-methoxyhexane;2-(4-methylphenyl)-5-[4-[(E)-prop-1-enyl]phenyl]-1,3,4-oxadiazole?
2-methoxyethyl prop-2-enoate;1-methoxyhexane;2-(4-methylphenyl)-5-[4-[(E)-prop-1-enyl]phenyl]-1,3,4-oxadiazole has a molecular weight of 522.69 g/mol, XLogP of 7.32, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl prop-2-enoate;1-methoxyhexane;2-(4-methylphenyl)-5-[4-[(E)-prop-1-enyl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 91561589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).