methyl 2-anthracen-1-yl-3H-benzimidazole-5-carboxylate

C23H16N2O2 — CID 175322054

IUPACmethyl 2-anthracen-1-yl-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3cccc4cc5ccccc5cc34)[nH]c2c1
InChIInChI=1S/C23H16N2O2/c1-27-23(26)17-9-10-20-21(13-17)25-22(24-20)18-8-4-7-16-11-14-5-2-3-6-15(14)12-19(16)18/h2-13H,1H3,(H,24,25)
InChIKeyBADWFLLWSQRQSN-UHFFFAOYSA-N
MW352.39 g/mol
LogP5.32
Rot. Bonds2

About methyl 2-anthracen-1-yl-3H-benzimidazole-5-carboxylate

methyl 2-anthracen-1-yl-3H-benzimidazole-5-carboxylate (PubChem CID 175322054) has the molecular formula C23H16N2O2 and a molecular weight of 352.39 g/mol. Its IUPAC name is methyl 2-anthracen-1-yl-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-anthracen-1-yl-3H-benzimidazole-5-carboxylate
PubChem CID175322054
Molecular FormulaC23H16N2O2
Molecular Weight352.39 g/mol
Exact Mass352.12
IUPAC Namemethyl 2-anthracen-1-yl-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3cccc4cc5ccccc5cc34)[nH]c2c1
InChIInChI=1S/C23H16N2O2/c1-27-23(26)17-9-10-20-21(13-17)25-22(24-20)18-8-4-7-16-11-14-5-2-3-6-15(14)12-19(16)18/h2-13H,1H3,(H,24,25)
InChIKeyBADWFLLWSQRQSN-UHFFFAOYSA-N
XLogP5.32
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.39
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(5-bromonaphthalen-1-yl)-3H-benzimidazole-5-carboxylate
CID 91673779
methyl 2-(2,3-dimethylphenyl)-3H-benzimidazole-5-carboxylate
CID 46995977
methyl 2-(2-hydroxynaphthalen-1-yl)-3H-benzimidazole-5-carboxylate
CID 136663206
methyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 1229665
methyl 2-(3-phenoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 91902843
methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate
CID 4915421
3,4-diaminobenzoic acid;methanol;methyl 3,4-diaminobenzoate;methyl 2-naphthalen-1-yl-3H-benzimidazole-5-carboxylate;naphthalene-1-carbaldehyde
CID 167563423
methyl 2-(3,4-dihydroxyphenyl)-3H-benzimidazole-5-carboxylate
CID 136663209
methyl 2-(3-fluorophenyl)-3H-benzimidazole-5-carboxylate
CID 56737080
methyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 3008656
2-(2,3-dimethoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 26370419
methyl 2-(3-ethoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 91902839

Frequently Asked Questions

What is the IUPAC name of methyl 2-anthracen-1-yl-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-anthracen-1-yl-3H-benzimidazole-5-carboxylate (CID 175322054) is methyl 2-anthracen-1-yl-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-anthracen-1-yl-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-anthracen-1-yl-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(-c3cccc4cc5ccccc5cc34)[nH]c2c1.
What is the InChIKey of methyl 2-anthracen-1-yl-3H-benzimidazole-5-carboxylate?
The InChIKey is BADWFLLWSQRQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O2/c1-27-23(26)17-9-10-20-21(13-17)25-22(24-20)18-8-4-7-16-11-14-5-2-3-6-15(14)12-19(16)18/h2-13H,1H3,(H,24,25).
What are the key properties of methyl 2-anthracen-1-yl-3H-benzimidazole-5-carboxylate?
methyl 2-anthracen-1-yl-3H-benzimidazole-5-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 5.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-anthracen-1-yl-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 175322054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).