(2-chlorophenyl) 3-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-2-(2-chlorophenyl)prop-2-enoate

C29H19BrCl2N2O2 — CID 3113093

IUPAC(2-chlorophenyl) 3-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-2-(2-chlorophenyl)prop-2-enoate
SMILESO=C(Oc1ccccc1Cl)C(=Cc1nc2ccccc2n1Cc1ccc(Br)cc1)c1ccccc1Cl
InChIInChI=1S/C29H19BrCl2N2O2/c30-20-15-13-19(14-16-20)18-34-26-11-5-4-10-25(26)33-28(34)17-22(21-7-1-2-8-23(21)31)29(35)36-27-12-6-3-9-24(27)32/h1-17H,18H2
InChIKeyNOKXYZIQYIPNOH-UHFFFAOYSA-N
MW578.29 g/mol
LogP8.30
Rot. Bonds6

About (2-chlorophenyl) 3-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-2-(2-chlorophenyl)prop-2-enoate

(2-chlorophenyl) 3-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-2-(2-chlorophenyl)prop-2-enoate (PubChem CID 3113093) has the molecular formula C29H19BrCl2N2O2 and a molecular weight of 578.29 g/mol. Its IUPAC name is (2-chlorophenyl) 3-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-2-(2-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-chlorophenyl) 3-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-2-(2-chlorophenyl)prop-2-enoate
PubChem CID3113093
Molecular FormulaC29H19BrCl2N2O2
Molecular Weight578.29 g/mol
Exact Mass576.00
IUPAC Name(2-chlorophenyl) 3-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-2-(2-chlorophenyl)prop-2-enoate
SMILESO=C(Oc1ccccc1Cl)C(=Cc1nc2ccccc2n1Cc1ccc(Br)cc1)c1ccccc1Cl
InChIInChI=1S/C29H19BrCl2N2O2/c30-20-15-13-19(14-16-20)18-34-26-11-5-4-10-25(26)33-28(34)17-22(21-7-1-2-8-23(21)31)29(35)36-27-12-6-3-9-24(27)32/h1-17H,18H2
InChIKeyNOKXYZIQYIPNOH-UHFFFAOYSA-N
XLogP8.30
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 ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2-chlorophenyl) 3-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-2-(2-chlorophenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(2-chlorophenyl)ethenyl] 2-chlorobenzoate
CID 4872516
[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate
CID 2853751
1-[(4-bromophenyl)methyl]-2-(2-chlorophenyl)benzimidazole
CID 17002114
2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(2-chlorophenyl)ethanol
CID 2858915
[(E)-2-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]-1-(2-fluorophenyl)ethenyl] 2-fluorobenzoate
CID 6175325
[1-(2-chlorophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)ethenyl] 2-chlorobenzoate
CID 2853691
N-[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]acetamide
CID 16974153
N-[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
CID 16980397
(2-chlorophenyl) 4-bromobenzoate
CID 530842
1-benzyl-2-[2-(2-chlorophenyl)ethenyl]benzimidazole
CID 3805871
[(Z)-2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate
CID 6509269
N-[1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16969973

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) 3-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-2-(2-chlorophenyl)prop-2-enoate?
The IUPAC name of (2-chlorophenyl) 3-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-2-(2-chlorophenyl)prop-2-enoate (CID 3113093) is (2-chlorophenyl) 3-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-2-(2-chlorophenyl)prop-2-enoate.
What is the SMILES notation for (2-chlorophenyl) 3-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-2-(2-chlorophenyl)prop-2-enoate?
The canonical SMILES for (2-chlorophenyl) 3-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-2-(2-chlorophenyl)prop-2-enoate is O=C(Oc1ccccc1Cl)C(=Cc1nc2ccccc2n1Cc1ccc(Br)cc1)c1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl) 3-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-2-(2-chlorophenyl)prop-2-enoate?
The InChIKey is NOKXYZIQYIPNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19BrCl2N2O2/c30-20-15-13-19(14-16-20)18-34-26-11-5-4-10-25(26)33-28(34)17-22(21-7-1-2-8-23(21)31)29(35)36-27-12-6-3-9-24(27)32/h1-17H,18H2.
What are the key properties of (2-chlorophenyl) 3-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-2-(2-chlorophenyl)prop-2-enoate?
(2-chlorophenyl) 3-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-2-(2-chlorophenyl)prop-2-enoate has a molecular weight of 578.29 g/mol, XLogP of 8.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) 3-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-2-(2-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 3113093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).