3-[2-(4-chlorophenyl)-2-oxoethyl]-1-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione

C23H20ClN2O3+ — CID 164614951

IUPAC3-[2-(4-chlorophenyl)-2-oxoethyl]-1-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione
SMILESCC(C)Cn1c[n+](CC(=O)c2ccc(Cl)cc2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H20ClN2O3/c1-14(2)11-25-13-26(12-19(27)15-7-9-16(24)10-8-15)21-20(25)22(28)17-5-3-4-6-18(17)23(21)29/h3-10,13-14H,11-12H2,1-2H3/q+1
InChIKeyVIZZTISCFMQDNQ-UHFFFAOYSA-N
MW407.88 g/mol
LogP3.74
Rot. Bonds5

About 3-[2-(4-chlorophenyl)-2-oxoethyl]-1-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione

3-[2-(4-chlorophenyl)-2-oxoethyl]-1-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione (PubChem CID 164614951) has the molecular formula C23H20ClN2O3+ and a molecular weight of 407.88 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-2-oxoethyl]-1-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-2-oxoethyl]-1-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione
PubChem CID164614951
Molecular FormulaC23H20ClN2O3+
Molecular Weight407.88 g/mol
Exact Mass407.12
IUPAC Name3-[2-(4-chlorophenyl)-2-oxoethyl]-1-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione
SMILESCC(C)Cn1c[n+](CC(=O)c2ccc(Cl)cc2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H20ClN2O3/c1-14(2)11-25-13-26(12-19(27)15-7-9-16(24)10-8-15)21-20(25)22(28)17-5-3-4-6-18(17)23(21)29/h3-10,13-14H,11-12H2,1-2H3/q+1
InChIKeyVIZZTISCFMQDNQ-UHFFFAOYSA-N
XLogP3.74
TPSA60.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylpropyl)-3-(2-naphthalen-2-yl-2-oxoethyl)benzo[f]benzimidazol-3-ium-4,9-dione
CID 164609892
3-methyl-1-phenacylbenzo[f]benzimidazol-3-ium-4,9-dione
CID 164624569
1-[2-(4-fluorophenyl)-2-oxoethyl]-3-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide
CID 164627397
2-(3-butylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanone
CID 3380899
1-(4-chlorophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone
CID 3128667
2-(2-bromopyridin-1-ium-1-yl)-1-(4-chlorophenyl)ethanone bromide
CID 15210658
4-[2-(4-chlorophenyl)-2-oxoethoxy]-3-methylnaphthalene-1,2-dione
CID 53376459
3-(2-methylpropyl)benzo[f]benzimidazole-4,9-dione
CID 18679019
1-(4-chlorophenyl)-3,3,3-trideuteriopropan-1-one
CID 87608045
1-(4-chlorophenyl)-2-(2-methylpropylsulfonyl)ethanone
CID 64642371
1-(4-chlorophenyl)-4-[4-(2-methylpropyl)piperazin-1-yl]butane-1,4-dione
CID 112765530
1-(4-chlorophenyl)-2-[2-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide
CID 177256626

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-2-oxoethyl]-1-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione?
The IUPAC name of 3-[2-(4-chlorophenyl)-2-oxoethyl]-1-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione (CID 164614951) is 3-[2-(4-chlorophenyl)-2-oxoethyl]-1-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-2-oxoethyl]-1-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione?
The canonical SMILES for 3-[2-(4-chlorophenyl)-2-oxoethyl]-1-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione is CC(C)Cn1c[n+](CC(=O)c2ccc(Cl)cc2)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-[2-(4-chlorophenyl)-2-oxoethyl]-1-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione?
The InChIKey is VIZZTISCFMQDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN2O3/c1-14(2)11-25-13-26(12-19(27)15-7-9-16(24)10-8-15)21-20(25)22(28)17-5-3-4-6-18(17)23(21)29/h3-10,13-14H,11-12H2,1-2H3/q+1.
What are the key properties of 3-[2-(4-chlorophenyl)-2-oxoethyl]-1-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione?
3-[2-(4-chlorophenyl)-2-oxoethyl]-1-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione has a molecular weight of 407.88 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-2-oxoethyl]-1-(2-methylpropyl)benzo[f]benzimidazol-3-ium-4,9-dione is sourced from PubChem (CID 164614951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).