methyl 2-[3-(4-fluorophenyl)-3-oxopropyl]-1-(2-methylpropyl)benzimidazole-5-carboxylate

C22H23FN2O3 — CID 139254834

IUPACmethyl 2-[3-(4-fluorophenyl)-3-oxopropyl]-1-(2-methylpropyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(CCC(=O)c1ccc(F)cc1)n2CC(C)C
InChIInChI=1S/C22H23FN2O3/c1-14(2)13-25-19-9-6-16(22(27)28-3)12-18(19)24-21(25)11-10-20(26)15-4-7-17(23)8-5-15/h4-9,12,14H,10-11,13H2,1-3H3
InChIKeyDVIXLJFYZSFMBK-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.43
Rot. Bonds7

About methyl 2-[3-(4-fluorophenyl)-3-oxopropyl]-1-(2-methylpropyl)benzimidazole-5-carboxylate

methyl 2-[3-(4-fluorophenyl)-3-oxopropyl]-1-(2-methylpropyl)benzimidazole-5-carboxylate (PubChem CID 139254834) has the molecular formula C22H23FN2O3 and a molecular weight of 382.44 g/mol. Its IUPAC name is methyl 2-[3-(4-fluorophenyl)-3-oxopropyl]-1-(2-methylpropyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(4-fluorophenyl)-3-oxopropyl]-1-(2-methylpropyl)benzimidazole-5-carboxylate
PubChem CID139254834
Molecular FormulaC22H23FN2O3
Molecular Weight382.44 g/mol
Exact Mass382.17
IUPAC Namemethyl 2-[3-(4-fluorophenyl)-3-oxopropyl]-1-(2-methylpropyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(CCC(=O)c1ccc(F)cc1)n2CC(C)C
InChIInChI=1S/C22H23FN2O3/c1-14(2)13-25-19-9-6-16(22(27)28-3)12-18(19)24-21(25)11-10-20(26)15-4-7-17(23)8-5-15/h4-9,12,14H,10-11,13H2,1-3H3
InChIKeyDVIXLJFYZSFMBK-UHFFFAOYSA-N
XLogP4.43
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Benzimidazole-5-carboxylic acid, 2-(trifluoromethyl)-, methyl ester
CID 55935
Brd4770
CID 72193870
ethyl 2-[4-(1-piperidyl)phenyl]-1H-benzimidazole-5-carboxylate
CID 126720627
1-Isopropyl-1H-benzoimidazole-5-carboxylic acid
CID 4712703
2-(Benzoylamino)-1-(3-phenylpropyl)-1H-benzimidazole-5-carboxylic acid
CID 73755260
2-(4-fluorophenyl)-1H-1,3-benzodiazole-6-carboxylic acid
CID 17010630
2-Methyl-1-phenyl-1H-benzimidazole-5-carboxylic acid
CID 619926
Methyl 1-phenyl-1H-benzo[d]imidazole-5-carboxylate
CID 5328469
1-Cyclohexylbenzodiazole-5-carboxylic acid
CID 513903
methyl 4-(6-(diisopentylcarbamoyl)-1-(3-(piperidin-1-yl)propyl)-1H-benzo[d]imidazol-2-ylamino)benzoate
CID 44432941
Methyl 4-(7-fluoro-6-pyridin-4-ylbenzimidazol-1-yl)benzoate
CID 146316027
4-[Ethyl-[4-(3-methylbenzimidazole-5-carbonyl)piperidine-1-carbonyl]amino]benzoic acid
CID 146627023

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-fluorophenyl)-3-oxopropyl]-1-(2-methylpropyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[3-(4-fluorophenyl)-3-oxopropyl]-1-(2-methylpropyl)benzimidazole-5-carboxylate (CID 139254834) is methyl 2-[3-(4-fluorophenyl)-3-oxopropyl]-1-(2-methylpropyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[3-(4-fluorophenyl)-3-oxopropyl]-1-(2-methylpropyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[3-(4-fluorophenyl)-3-oxopropyl]-1-(2-methylpropyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(CCC(=O)c1ccc(F)cc1)n2CC(C)C.
What is the InChIKey of methyl 2-[3-(4-fluorophenyl)-3-oxopropyl]-1-(2-methylpropyl)benzimidazole-5-carboxylate?
The InChIKey is DVIXLJFYZSFMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3/c1-14(2)13-25-19-9-6-16(22(27)28-3)12-18(19)24-21(25)11-10-20(26)15-4-7-17(23)8-5-15/h4-9,12,14H,10-11,13H2,1-3H3.
What are the key properties of methyl 2-[3-(4-fluorophenyl)-3-oxopropyl]-1-(2-methylpropyl)benzimidazole-5-carboxylate?
methyl 2-[3-(4-fluorophenyl)-3-oxopropyl]-1-(2-methylpropyl)benzimidazole-5-carboxylate has a molecular weight of 382.44 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-fluorophenyl)-3-oxopropyl]-1-(2-methylpropyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 139254834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).