3-[(E)-[6-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-4H-1,2,4-oxadiazol-5-one

C30H28N4O2 — CID 135910275

IUPAC3-[(E)-[6-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCc1nc2c(C)cccc2n1Cc1ccc2c(c1)CCc1ccccc1/C2=C\c1noc(=O)[nH]1
InChIInChI=1S/C30H28N4O2/c1-3-7-28-32-29-19(2)8-6-11-26(29)34(28)18-20-12-15-24-22(16-20)14-13-21-9-4-5-10-23(21)25(24)17-27-31-30(35)36-33-27/h4-6,8-12,15-17H,3,7,13-14,18H2,1-2H3,(H,31,33,35)/b25-17+
InChIKeyWAXDGUTZQKMOCN-KOEQRZSOSA-N
MW476.58 g/mol
LogP5.71
Rot. Bonds5

About 3-[(E)-[6-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-4H-1,2,4-oxadiazol-5-one

3-[(E)-[6-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135910275) has the molecular formula C30H28N4O2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 3-[(E)-[6-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[(E)-[6-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID135910275
Molecular FormulaC30H28N4O2
Molecular Weight476.58 g/mol
Exact Mass476.22
IUPAC Name3-[(E)-[6-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCc1nc2c(C)cccc2n1Cc1ccc2c(c1)CCc1ccccc1/C2=C\c1noc(=O)[nH]1
InChIInChI=1S/C30H28N4O2/c1-3-7-28-32-29-19(2)8-6-11-26(29)34(28)18-20-12-15-24-22(16-20)14-13-21-9-4-5-10-23(21)25(24)17-27-31-30(35)36-33-27/h4-6,8-12,15-17H,3,7,13-14,18H2,1-2H3,(H,31,33,35)/b25-17+
InChIKeyWAXDGUTZQKMOCN-KOEQRZSOSA-N
XLogP5.71
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}

Analyze 3-[(E)-[6-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[6-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[(E)-[6-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-4H-1,2,4-oxadiazol-5-one (CID 135910275) is 3-[(E)-[6-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[(E)-[6-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[(E)-[6-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-4H-1,2,4-oxadiazol-5-one is CCCc1nc2c(C)cccc2n1Cc1ccc2c(c1)CCc1ccccc1/C2=C\c1noc(=O)[nH]1.
What is the InChIKey of 3-[(E)-[6-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is WAXDGUTZQKMOCN-KOEQRZSOSA-N. The full InChI is InChI=1S/C30H28N4O2/c1-3-7-28-32-29-19(2)8-6-11-26(29)34(28)18-20-12-15-24-22(16-20)14-13-21-9-4-5-10-23(21)25(24)17-27-31-30(35)36-33-27/h4-6,8-12,15-17H,3,7,13-14,18H2,1-2H3,(H,31,33,35)/b25-17+.
What are the key properties of 3-[(E)-[6-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-4H-1,2,4-oxadiazol-5-one?
3-[(E)-[6-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 476.58 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[6-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135910275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).