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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Related Compounds

2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-nitrophenyl)ethanone bromide
CID 53347415
2-[3-[(4-tert-butylphenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone
CID 4022529
2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-chlorophenyl)ethanone;hydrobromide
CID 44889187
methyl 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetate
CID 780689
2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
CID 52997503
2-(3-benzyl-2-iminobenzimidazol-1-yl)acetic acid
CID 780937
2-(4-chloro-3-ethyl-2-iminobenzimidazol-1-yl)-1-(4-methylphenyl)ethanone
CID 143514549
2-[3-[(4-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide
CID 15944760
1-[(2-chlorophenyl)methyl]-3-(2-phenoxyethyl)benzimidazol-2-imine;hydrochloride
CID 163325463
1-(3,4-dichlorophenyl)-2-[2-imino-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]ethanone;1-[(2-methylphenyl)methyl]benzimidazol-2-amine
CID 167659248
2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-hydroxy-3,5-dimethylphenyl)ethanone;hydrobromide
CID 22930586
2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(furan-2-yl)ethanone
CID 742705

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).