4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylcyclohexa-1,5-diene-1,3-diol

C24H34N2O3 — CID 165382408

IUPAC4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylcyclohexa-1,5-diene-1,3-diol
SMILESC=C(C)C1CCC(C)=CC1C1=C(O)C=C(CCCCC)C(c2nc(C)no2)C1O
InChIInChI=1S/C24H34N2O3/c1-6-7-8-9-17-13-20(27)22(19-12-15(4)10-11-18(19)14(2)3)23(28)21(17)24-25-16(5)26-29-24/h12-13,18-19,21,23,27-28H,2,6-11H2,1,3-5H3
InChIKeyMBQMUGVEWAHSJK-UHFFFAOYSA-N
MW398.55 g/mol
LogP5.70
Rot. Bonds7

About 4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylcyclohexa-1,5-diene-1,3-diol

4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylcyclohexa-1,5-diene-1,3-diol (PubChem CID 165382408) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is 4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylcyclohexa-1,5-diene-1,3-diol.

Molecular Properties

Compound Name4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylcyclohexa-1,5-diene-1,3-diol
PubChem CID165382408
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylcyclohexa-1,5-diene-1,3-diol
SMILESC=C(C)C1CCC(C)=CC1C1=C(O)C=C(CCCCC)C(c2nc(C)no2)C1O
InChIInChI=1S/C24H34N2O3/c1-6-7-8-9-17-13-20(27)22(19-12-15(4)10-11-18(19)14(2)3)23(28)21(17)24-25-16(5)26-29-24/h12-13,18-19,21,23,27-28H,2,6-11H2,1,3-5H3
InChIKeyMBQMUGVEWAHSJK-UHFFFAOYSA-N
XLogP5.70
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylcyclohexa-1,5-diene-1,3-diol?
The IUPAC name of 4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylcyclohexa-1,5-diene-1,3-diol (CID 165382408) is 4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylcyclohexa-1,5-diene-1,3-diol.
What is the SMILES notation for 4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylcyclohexa-1,5-diene-1,3-diol?
The canonical SMILES for 4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylcyclohexa-1,5-diene-1,3-diol is C=C(C)C1CCC(C)=CC1C1=C(O)C=C(CCCCC)C(c2nc(C)no2)C1O.
What is the InChIKey of 4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylcyclohexa-1,5-diene-1,3-diol?
The InChIKey is MBQMUGVEWAHSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-6-7-8-9-17-13-20(27)22(19-12-15(4)10-11-18(19)14(2)3)23(28)21(17)24-25-16(5)26-29-24/h12-13,18-19,21,23,27-28H,2,6-11H2,1,3-5H3.
What are the key properties of 4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylcyclohexa-1,5-diene-1,3-diol?
4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylcyclohexa-1,5-diene-1,3-diol has a molecular weight of 398.55 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylcyclohexa-1,5-diene-1,3-diol is sourced from PubChem (CID 165382408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).