2-(4-fluoro-3-nitrophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylic acid

C23H18FN3O5 — CID 45271899

IUPAC2-(4-fluoro-3-nitrophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylic acid
SMILESCOc1ccc(CCn2c(-c3ccc(F)c([N+](=O)[O-])c3)nc3cc(C(=O)O)ccc32)cc1
InChIInChI=1S/C23H18FN3O5/c1-32-17-6-2-14(3-7-17)10-11-26-20-9-5-16(23(28)29)12-19(20)25-22(26)15-4-8-18(24)21(13-15)27(30)31/h2-9,12-13H,10-11H2,1H3,(H,28,29)
InChIKeyCSQPJLPBHBITFD-UHFFFAOYSA-N
MW435.41 g/mol
LogP4.70
Rot. Bonds7

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

2-(4-fluoro-3-nitrophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylic acid (PubChem CID 45271899) has the molecular formula C23H18FN3O5 and a molecular weight of 435.41 g/mol. Its IUPAC name is 2-(4-fluoro-3-nitrophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluoro-3-nitrophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylic acid
PubChem CID45271899
Molecular FormulaC23H18FN3O5
Molecular Weight435.41 g/mol
Exact Mass435.12
IUPAC Name2-(4-fluoro-3-nitrophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylic acid
SMILESCOc1ccc(CCn2c(-c3ccc(F)c([N+](=O)[O-])c3)nc3cc(C(=O)O)ccc32)cc1
InChIInChI=1S/C23H18FN3O5/c1-32-17-6-2-14(3-7-17)10-11-26-20-9-5-16(23(28)29)12-19(20)25-22(26)15-4-8-18(24)21(13-15)27(30)31/h2-9,12-13H,10-11H2,1H3,(H,28,29)
InChIKeyCSQPJLPBHBITFD-UHFFFAOYSA-N
XLogP4.70
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-(3-Hydroxypropyl)-2-[(3-Nitrobenzoyl)amino]-1h-Benzimidazol-5-Yl Pivalate
CID 11987888
Mchb-1
CID 44561533
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
2-(4-methoxyphenylamino)-1-(2-(trifluoromethyl)benzyl)-1H-benzo[d]imidazole-5-carboxylic acid
CID 25164463
KSP Inhibitor, 4g
CID 25164869
2-[4-(Benzyloxy)phenyl]-1-cyclohexyl-1h-benzimidazole-5-carboxylic acid
CID 491098
1-(3-methoxyphenyl)-2-methyl-1H-benzimidazole-5-carboxylic acid
CID 4516609
2-(4-phenoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 9923564
2-[4-[Bis(4-fluorophenyl)methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10120254
1-Cyclohexyl-2-[4-(5-phenylpentoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10140778
2-[4-(Biphenyl-2-ylmethoxy)-phenyl]-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 10141859

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-nitrophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(4-fluoro-3-nitrophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylic acid (CID 45271899) is 2-(4-fluoro-3-nitrophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-fluoro-3-nitrophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(4-fluoro-3-nitrophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylic acid is COc1ccc(CCn2c(-c3ccc(F)c([N+](=O)[O-])c3)nc3cc(C(=O)O)ccc32)cc1.
What is the InChIKey of 2-(4-fluoro-3-nitrophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylic acid?
The InChIKey is CSQPJLPBHBITFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O5/c1-32-17-6-2-14(3-7-17)10-11-26-20-9-5-16(23(28)29)12-19(20)25-22(26)15-4-8-18(24)21(13-15)27(30)31/h2-9,12-13H,10-11H2,1H3,(H,28,29).
What are the key properties of 2-(4-fluoro-3-nitrophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylic acid?
2-(4-fluoro-3-nitrophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylic acid has a molecular weight of 435.41 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-nitrophenyl)-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 45271899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).