2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone

C28H22ClN3O — CID 3124402

IUPAC2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone
SMILES[H]/N=c1\n(CC(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2n1Cc1ccccc1Cl
InChIInChI=1S/C28H22ClN3O/c29-24-11-5-4-10-23(24)18-31-25-12-6-7-13-26(25)32(28(31)30)19-27(33)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,30H,18-19H2/b30-28-
InChIKeyMRKQKMHZWRVWQN-HYOGKJQXSA-N
MW451.96 g/mol
LogP6.17
Rot. Bonds6

About 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone

2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone (PubChem CID 3124402) has the molecular formula C28H22ClN3O and a molecular weight of 451.96 g/mol. Its IUPAC name is 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone
PubChem CID3124402
Molecular FormulaC28H22ClN3O
Molecular Weight451.96 g/mol
Exact Mass451.15
IUPAC Name2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone
SMILES[H]/N=c1\n(CC(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2n1Cc1ccccc1Cl
InChIInChI=1S/C28H22ClN3O/c29-24-11-5-4-10-23(24)18-31-25-12-6-7-13-26(25)32(28(31)30)19-27(33)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,30H,18-19H2/b30-28-
InChIKeyMRKQKMHZWRVWQN-HYOGKJQXSA-N
XLogP6.17
TPSA50.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.96
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone?
The IUPAC name of 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone (CID 3124402) is 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone.
What is the SMILES notation for 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone?
The canonical SMILES for 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone is [H]/N=c1\n(CC(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2n1Cc1ccccc1Cl.
What is the InChIKey of 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone?
The InChIKey is MRKQKMHZWRVWQN-HYOGKJQXSA-N. The full InChI is InChI=1S/C28H22ClN3O/c29-24-11-5-4-10-23(24)18-31-25-12-6-7-13-26(25)32(28(31)30)19-27(33)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,30H,18-19H2/b30-28-.
What are the key properties of 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone?
2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone has a molecular weight of 451.96 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone is sourced from PubChem (CID 3124402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).