3-(3,5-dimethyl-4-prop-2-enylphenyl)-5-[1-(2-ethylidene-4,4-dimethylcyclohexylidene)-3-methylpent-2-enyl]-1,2,4-oxadiazole

C29H38N2O — CID 90804706

IUPAC3-(3,5-dimethyl-4-prop-2-enylphenyl)-5-[1-(2-ethylidene-4,4-dimethylcyclohexylidene)-3-methylpent-2-enyl]-1,2,4-oxadiazole
SMILESC=CCc1c(C)cc(-c2noc(C(C=C(C)CC)=C3CCC(C)(C)CC3=CC)n2)cc1C
InChIInChI=1S/C29H38N2O/c1-9-12-24-20(5)16-23(17-21(24)6)27-30-28(32-31-27)26(15-19(4)10-2)25-13-14-29(7,8)18-22(25)11-3/h9,11,15-17H,1,10,12-14,18H2,2-8H3
InChIKeyMEPKZVOMVGCMSO-UHFFFAOYSA-N
MW430.64 g/mol
LogP8.35
Rot. Bonds6

About 3-(3,5-dimethyl-4-prop-2-enylphenyl)-5-[1-(2-ethylidene-4,4-dimethylcyclohexylidene)-3-methylpent-2-enyl]-1,2,4-oxadiazole

3-(3,5-dimethyl-4-prop-2-enylphenyl)-5-[1-(2-ethylidene-4,4-dimethylcyclohexylidene)-3-methylpent-2-enyl]-1,2,4-oxadiazole (PubChem CID 90804706) has the molecular formula C29H38N2O and a molecular weight of 430.64 g/mol. Its IUPAC name is 3-(3,5-dimethyl-4-prop-2-enylphenyl)-5-[1-(2-ethylidene-4,4-dimethylcyclohexylidene)-3-methylpent-2-enyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3,5-dimethyl-4-prop-2-enylphenyl)-5-[1-(2-ethylidene-4,4-dimethylcyclohexylidene)-3-methylpent-2-enyl]-1,2,4-oxadiazole
PubChem CID90804706
Molecular FormulaC29H38N2O
Molecular Weight430.64 g/mol
Exact Mass430.30
IUPAC Name3-(3,5-dimethyl-4-prop-2-enylphenyl)-5-[1-(2-ethylidene-4,4-dimethylcyclohexylidene)-3-methylpent-2-enyl]-1,2,4-oxadiazole
SMILESC=CCc1c(C)cc(-c2noc(C(C=C(C)CC)=C3CCC(C)(C)CC3=CC)n2)cc1C
InChIInChI=1S/C29H38N2O/c1-9-12-24-20(5)16-23(17-21(24)6)27-30-28(32-31-27)26(15-19(4)10-2)25-13-14-29(7,8)18-22(25)11-3/h9,11,15-17H,1,10,12-14,18H2,2-8H3
InChIKeyMEPKZVOMVGCMSO-UHFFFAOYSA-N
XLogP8.35
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.64
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3,5-dimethyl-4-prop-2-enylphenyl)-5-[1-(2-ethylidene-4,4-dimethylcyclohexylidene)-3-methylpent-2-enyl]-1,2,4-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

2-[4-[5-(6,6-dimethyl-5,7-dihydro-4H-1,2-benzoxazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde
CID 58559139
2-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde
CID 58559068
2-[4-[5-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde
CID 58559090
ethyl 2-[2-[2,6-dimethyl-4-[5-[1-(2,4,4-trimethylcyclohexen-1-yl)propa-1,2-dienyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]acetate
CID 89045776
methyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]propanoate
CID 58559100
4-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one
CID 91431191
3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]propane-1,2-diol
CID 58559290
2-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde
CID 58559358
2-[4-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]ethanamine
CID 46846929
3-[4-(2-iodoethyl)-3,5-dimethylphenyl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazole
CID 67416932
ethyl 3-[2-[4-[5-(6,6-dimethyl-5,7-dihydro-4H-1,2-benzoxazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]ethylamino]propanoate
CID 67419317
N-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]-2-hydroxyacetamide
CID 67415572

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-4-prop-2-enylphenyl)-5-[1-(2-ethylidene-4,4-dimethylcyclohexylidene)-3-methylpent-2-enyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3,5-dimethyl-4-prop-2-enylphenyl)-5-[1-(2-ethylidene-4,4-dimethylcyclohexylidene)-3-methylpent-2-enyl]-1,2,4-oxadiazole (CID 90804706) is 3-(3,5-dimethyl-4-prop-2-enylphenyl)-5-[1-(2-ethylidene-4,4-dimethylcyclohexylidene)-3-methylpent-2-enyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3,5-dimethyl-4-prop-2-enylphenyl)-5-[1-(2-ethylidene-4,4-dimethylcyclohexylidene)-3-methylpent-2-enyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3,5-dimethyl-4-prop-2-enylphenyl)-5-[1-(2-ethylidene-4,4-dimethylcyclohexylidene)-3-methylpent-2-enyl]-1,2,4-oxadiazole is C=CCc1c(C)cc(-c2noc(C(C=C(C)CC)=C3CCC(C)(C)CC3=CC)n2)cc1C.
What is the InChIKey of 3-(3,5-dimethyl-4-prop-2-enylphenyl)-5-[1-(2-ethylidene-4,4-dimethylcyclohexylidene)-3-methylpent-2-enyl]-1,2,4-oxadiazole?
The InChIKey is MEPKZVOMVGCMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O/c1-9-12-24-20(5)16-23(17-21(24)6)27-30-28(32-31-27)26(15-19(4)10-2)25-13-14-29(7,8)18-22(25)11-3/h9,11,15-17H,1,10,12-14,18H2,2-8H3.
What are the key properties of 3-(3,5-dimethyl-4-prop-2-enylphenyl)-5-[1-(2-ethylidene-4,4-dimethylcyclohexylidene)-3-methylpent-2-enyl]-1,2,4-oxadiazole?
3-(3,5-dimethyl-4-prop-2-enylphenyl)-5-[1-(2-ethylidene-4,4-dimethylcyclohexylidene)-3-methylpent-2-enyl]-1,2,4-oxadiazole has a molecular weight of 430.64 g/mol, XLogP of 8.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-4-prop-2-enylphenyl)-5-[1-(2-ethylidene-4,4-dimethylcyclohexylidene)-3-methylpent-2-enyl]-1,2,4-oxadiazole is sourced from PubChem (CID 90804706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).