[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(2-chlorophenyl)ethenyl] 2-chlorobenzoate

C29H19BrCl2N2O2 — CID 4872516

IUPAC[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(2-chlorophenyl)ethenyl] 2-chlorobenzoate
SMILESO=C(OC(=Cc1nc2ccccc2n1Cc1ccc(Br)cc1)c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C29H19BrCl2N2O2/c30-20-15-13-19(14-16-20)18-34-26-12-6-5-11-25(26)33-28(34)17-27(21-7-1-3-9-23(21)31)36-29(35)22-8-2-4-10-24(22)32/h1-17H,18H2
InChIKeyIJLBRSDMBZRXLV-UHFFFAOYSA-N
MW578.29 g/mol
LogP8.51
Rot. Bonds6

About [2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(2-chlorophenyl)ethenyl] 2-chlorobenzoate

[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(2-chlorophenyl)ethenyl] 2-chlorobenzoate (PubChem CID 4872516) has the molecular formula C29H19BrCl2N2O2 and a molecular weight of 578.29 g/mol. Its IUPAC name is [2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(2-chlorophenyl)ethenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(2-chlorophenyl)ethenyl] 2-chlorobenzoate
PubChem CID4872516
Molecular FormulaC29H19BrCl2N2O2
Molecular Weight578.29 g/mol
Exact Mass576.00
IUPAC Name[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(2-chlorophenyl)ethenyl] 2-chlorobenzoate
SMILESO=C(OC(=Cc1nc2ccccc2n1Cc1ccc(Br)cc1)c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C29H19BrCl2N2O2/c30-20-15-13-19(14-16-20)18-34-26-12-6-5-11-25(26)33-28(34)17-27(21-7-1-3-9-23(21)31)36-29(35)22-8-2-4-10-24(22)32/h1-17H,18H2
InChIKeyIJLBRSDMBZRXLV-UHFFFAOYSA-N
XLogP8.51
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.29
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(2-chlorophenyl)ethenyl] 2-chlorobenzoate?
The IUPAC name of [2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(2-chlorophenyl)ethenyl] 2-chlorobenzoate (CID 4872516) is [2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(2-chlorophenyl)ethenyl] 2-chlorobenzoate.
What is the SMILES notation for [2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(2-chlorophenyl)ethenyl] 2-chlorobenzoate?
The canonical SMILES for [2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(2-chlorophenyl)ethenyl] 2-chlorobenzoate is O=C(OC(=Cc1nc2ccccc2n1Cc1ccc(Br)cc1)c1ccccc1Cl)c1ccccc1Cl.
What is the InChIKey of [2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(2-chlorophenyl)ethenyl] 2-chlorobenzoate?
The InChIKey is IJLBRSDMBZRXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19BrCl2N2O2/c30-20-15-13-19(14-16-20)18-34-26-12-6-5-11-25(26)33-28(34)17-27(21-7-1-3-9-23(21)31)36-29(35)22-8-2-4-10-24(22)32/h1-17H,18H2.
What are the key properties of [2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(2-chlorophenyl)ethenyl] 2-chlorobenzoate?
[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(2-chlorophenyl)ethenyl] 2-chlorobenzoate has a molecular weight of 578.29 g/mol, XLogP of 8.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(2-chlorophenyl)ethenyl] 2-chlorobenzoate is sourced from PubChem (CID 4872516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).