methyl 2-(4-fluoro-3-nitrophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate

C24H20FN3O5 — CID 44517670

IUPACmethyl 2-(4-fluoro-3-nitrophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1ccc(F)c([N+](=O)[O-])c1)n2CCc1ccc(OC)cc1
InChIInChI=1S/C24H20FN3O5/c1-32-18-7-3-15(4-8-18)11-12-27-21-10-6-17(24(29)33-2)13-20(21)26-23(27)16-5-9-19(25)22(14-16)28(30)31/h3-10,13-14H,11-12H2,1-2H3
InChIKeyHHFASOBQMLNTAK-UHFFFAOYSA-N
MW449.44 g/mol
LogP4.79
Rot. Bonds7

About methyl 2-(4-fluoro-3-nitrophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate

methyl 2-(4-fluoro-3-nitrophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate (PubChem CID 44517670) has the molecular formula C24H20FN3O5 and a molecular weight of 449.44 g/mol. Its IUPAC name is methyl 2-(4-fluoro-3-nitrophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-fluoro-3-nitrophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
PubChem CID44517670
Molecular FormulaC24H20FN3O5
Molecular Weight449.44 g/mol
Exact Mass449.14
IUPAC Namemethyl 2-(4-fluoro-3-nitrophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1ccc(F)c([N+](=O)[O-])c1)n2CCc1ccc(OC)cc1
InChIInChI=1S/C24H20FN3O5/c1-32-18-7-3-15(4-8-18)11-12-27-21-10-6-17(24(29)33-2)13-20(21)26-23(27)16-5-9-19(25)22(14-16)28(30)31/h3-10,13-14H,11-12H2,1-2H3
InChIKeyHHFASOBQMLNTAK-UHFFFAOYSA-N
XLogP4.79
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Mchb-1
CID 44561533
PF-Cbp1
CID 119081417
5-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-2-[2-(4-Methoxyphenyl)ethyl]-1-[2-(Morpholin-4-Yl)ethyl]-1h-Benzimidazole
CID 121237855
3-(4-(2-(5-(3,5-Dimethyl-4-isoxazolyl)-1-(2-(4-morpholinyl)ethyl)-1H-benzimidazol-2-yl)ethyl)phenoxy)-N,N-dimethyl-1-propanamine
CID 121237857
Ketone, 1-(2-(diethylamino)ethyl)-2-(p-ethoxybenzyl)-5-benzimidazolyl methyl
CID 25957
(2e)-2-(3-Fluoranyl-4-Methoxy-Phenyl)imino-1-[[2-(Trifluoromethyl)phenyl]methyl]-3h-Benzimidazole-5-Carboxylic Acid
CID 25165666
4-[2-[5-(3,5-Dimethyl-1,2-oxazol-4-yl)-2-[2-(4-ethoxyphenyl)ethyl]benzimidazol-1-yl]ethyl]morpholine
CID 137319664
2-(4-methoxyphenylamino)-1-(2-(trifluoromethyl)benzyl)-1H-benzo[d]imidazole-5-carboxylic acid
CID 25164463
KSP Inhibitor, 4g
CID 25164869
2-(4-ethoxybenzyl)-1-(cyclopentylmethyl)-N,N-diethyl-1H-benzo[d]imidazole-5-carboxamide
CID 24863434
2-(4-ethoxybenzyl)-N,N-diethyl-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazole-5-carboxamide
CID 44561005
2-[4-(Benzyloxy)phenyl]-1-cyclohexyl-1h-benzimidazole-5-carboxylic acid
CID 491098

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluoro-3-nitrophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-(4-fluoro-3-nitrophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate (CID 44517670) is methyl 2-(4-fluoro-3-nitrophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(4-fluoro-3-nitrophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-(4-fluoro-3-nitrophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(-c1ccc(F)c([N+](=O)[O-])c1)n2CCc1ccc(OC)cc1.
What is the InChIKey of methyl 2-(4-fluoro-3-nitrophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate?
The InChIKey is HHFASOBQMLNTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O5/c1-32-18-7-3-15(4-8-18)11-12-27-21-10-6-17(24(29)33-2)13-20(21)26-23(27)16-5-9-19(25)22(14-16)28(30)31/h3-10,13-14H,11-12H2,1-2H3.
What are the key properties of methyl 2-(4-fluoro-3-nitrophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate?
methyl 2-(4-fluoro-3-nitrophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate has a molecular weight of 449.44 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluoro-3-nitrophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 44517670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).