[1-(4-methylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)ethenyl] 4-methylbenzoate

C27H24N2O2 — CID 2850028

IUPAC[1-(4-methylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)ethenyl] 4-methylbenzoate
SMILESC=CCn1c(C=C(OC(=O)c2ccc(C)cc2)c2ccc(C)cc2)nc2ccccc21
InChIInChI=1S/C27H24N2O2/c1-4-17-29-24-8-6-5-7-23(24)28-26(29)18-25(21-13-9-19(2)10-14-21)31-27(30)22-15-11-20(3)12-16-22/h4-16,18H,1,17H2,2-3H3
InChIKeyDPFSZKOKCNRACH-UHFFFAOYSA-N
MW408.50 g/mol
LogP6.19
Rot. Bonds6

About [1-(4-methylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)ethenyl] 4-methylbenzoate

[1-(4-methylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)ethenyl] 4-methylbenzoate (PubChem CID 2850028) has the molecular formula C27H24N2O2 and a molecular weight of 408.50 g/mol. Its IUPAC name is [1-(4-methylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)ethenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[1-(4-methylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)ethenyl] 4-methylbenzoate
PubChem CID2850028
Molecular FormulaC27H24N2O2
Molecular Weight408.50 g/mol
Exact Mass408.18
IUPAC Name[1-(4-methylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)ethenyl] 4-methylbenzoate
SMILESC=CCn1c(C=C(OC(=O)c2ccc(C)cc2)c2ccc(C)cc2)nc2ccccc21
InChIInChI=1S/C27H24N2O2/c1-4-17-29-24-8-6-5-7-23(24)28-26(29)18-25(21-13-9-19(2)10-14-21)31-27(30)22-15-11-20(3)12-16-22/h4-16,18H,1,17H2,2-3H3
InChIKeyDPFSZKOKCNRACH-UHFFFAOYSA-N
XLogP6.19
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(E)-2-(1-ethylbenzimidazol-2-yl)-1-phenylethenyl] benzoate
CID 5334924
[1-(2-chlorophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)ethenyl] 2-chlorobenzoate
CID 2853691
[2-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate
CID 4655806
[(Z)-2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate
CID 6509269
[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate
CID 2853751
[2-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]-1-phenylethenyl] benzoate
CID 3124408
[2-[1-[2-(4-bromophenoxy)ethyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate
CID 3124411
[(Z)-2-[1-ethyl-5-(trifluoromethylsulfonyl)benzimidazol-2-yl]-1-phenylethenyl] benzoate
CID 18532435
2-methyl-1-prop-2-enylbenzimidazole;vanadium;trichloride
CID 173061092
2-(2-methylbenzimidazol-1-yl)-1-(4-methylphenyl)ethanone
CID 39917000
2-(4-ethylphenyl)-1-prop-2-enylbenzimidazole
CID 169224537
(1-ethenylbenzimidazol-2-yl)-(4-methylphenyl)methanone
CID 23116964

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)ethenyl] 4-methylbenzoate?
The IUPAC name of [1-(4-methylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)ethenyl] 4-methylbenzoate (CID 2850028) is [1-(4-methylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)ethenyl] 4-methylbenzoate.
What is the SMILES notation for [1-(4-methylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)ethenyl] 4-methylbenzoate?
The canonical SMILES for [1-(4-methylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)ethenyl] 4-methylbenzoate is C=CCn1c(C=C(OC(=O)c2ccc(C)cc2)c2ccc(C)cc2)nc2ccccc21.
What is the InChIKey of [1-(4-methylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)ethenyl] 4-methylbenzoate?
The InChIKey is DPFSZKOKCNRACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O2/c1-4-17-29-24-8-6-5-7-23(24)28-26(29)18-25(21-13-9-19(2)10-14-21)31-27(30)22-15-11-20(3)12-16-22/h4-16,18H,1,17H2,2-3H3.
What are the key properties of [1-(4-methylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)ethenyl] 4-methylbenzoate?
[1-(4-methylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)ethenyl] 4-methylbenzoate has a molecular weight of 408.50 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)ethenyl] 4-methylbenzoate is sourced from PubChem (CID 2850028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).