[1-(2-chlorophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)ethenyl] 2-chlorobenzoate

C25H18Cl2N2O2 — CID 2853691

IUPAC[1-(2-chlorophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)ethenyl] 2-chlorobenzoate
SMILESC=CCn1c(C=C(OC(=O)c2ccccc2Cl)c2ccccc2Cl)nc2ccccc21
InChIInChI=1S/C25H18Cl2N2O2/c1-2-15-29-22-14-8-7-13-21(22)28-24(29)16-23(17-9-3-5-11-19(17)26)31-25(30)18-10-4-6-12-20(18)27/h2-14,16H,1,15H2
InChIKeyDMVWZXPNMCKVFE-UHFFFAOYSA-N
MW449.34 g/mol
LogP6.88
Rot. Bonds6

About [1-(2-chlorophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)ethenyl] 2-chlorobenzoate

[1-(2-chlorophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)ethenyl] 2-chlorobenzoate (PubChem CID 2853691) has the molecular formula C25H18Cl2N2O2 and a molecular weight of 449.34 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)ethenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[1-(2-chlorophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)ethenyl] 2-chlorobenzoate
PubChem CID2853691
Molecular FormulaC25H18Cl2N2O2
Molecular Weight449.34 g/mol
Exact Mass448.07
IUPAC Name[1-(2-chlorophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)ethenyl] 2-chlorobenzoate
SMILESC=CCn1c(C=C(OC(=O)c2ccccc2Cl)c2ccccc2Cl)nc2ccccc21
InChIInChI=1S/C25H18Cl2N2O2/c1-2-15-29-22-14-8-7-13-21(22)28-24(29)16-23(17-9-3-5-11-19(17)26)31-25(30)18-10-4-6-12-20(18)27/h2-14,16H,1,15H2
InChIKeyDMVWZXPNMCKVFE-UHFFFAOYSA-N
XLogP6.88
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.34
LogP ≤ 56.88
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

[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(2-chlorophenyl)ethenyl] 2-chlorobenzoate
CID 4872516
[1-(4-methylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)ethenyl] 4-methylbenzoate
CID 2850028
[(E)-2-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]-1-(2-fluorophenyl)ethenyl] 2-fluorobenzoate
CID 6175325
2-[(E)-2-(2,6-dichlorophenyl)ethenyl]-1-prop-2-enylbenzimidazole
CID 18878893
[(Z)-2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate
CID 6509269
2-chloro-1-prop-2-enylbenzimidazole
CID 39916426
[(E)-2-(1-ethylbenzimidazol-2-yl)-1-phenylethenyl] benzoate
CID 5334924
[2-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]-1-phenylethenyl] benzoate
CID 3124408
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 43220154
(2-chlorophenyl) 3-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-2-(2-chlorophenyl)prop-2-enoate
CID 3113093
2-fluoro-1-prop-2-enylbenzimidazole
CID 70361625
[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate
CID 2853751

Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)ethenyl] 2-chlorobenzoate?
The IUPAC name of [1-(2-chlorophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)ethenyl] 2-chlorobenzoate (CID 2853691) is [1-(2-chlorophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)ethenyl] 2-chlorobenzoate.
What is the SMILES notation for [1-(2-chlorophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)ethenyl] 2-chlorobenzoate?
The canonical SMILES for [1-(2-chlorophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)ethenyl] 2-chlorobenzoate is C=CCn1c(C=C(OC(=O)c2ccccc2Cl)c2ccccc2Cl)nc2ccccc21.
What is the InChIKey of [1-(2-chlorophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)ethenyl] 2-chlorobenzoate?
The InChIKey is DMVWZXPNMCKVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N2O2/c1-2-15-29-22-14-8-7-13-21(22)28-24(29)16-23(17-9-3-5-11-19(17)26)31-25(30)18-10-4-6-12-20(18)27/h2-14,16H,1,15H2.
What are the key properties of [1-(2-chlorophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)ethenyl] 2-chlorobenzoate?
[1-(2-chlorophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)ethenyl] 2-chlorobenzoate has a molecular weight of 449.34 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)ethenyl] 2-chlorobenzoate is sourced from PubChem (CID 2853691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).