4-(1H-benzimidazol-2-yl)benzoic acid;ethyl 4-formylbenzoate

C24H20N2O5 — CID 157076592

IUPAC4-(1H-benzimidazol-2-yl)benzoic acid;ethyl 4-formylbenzoate
SMILESCCOC(=O)c1ccc(C=O)cc1.O=C(O)c1ccc(-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C14H10N2O2.C10H10O3/c17-14(18)10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13;1-2-13-10(12)9-5-3-8(7-11)4-6-9/h1-8H,(H,15,16)(H,17,18);3-7H,2H2,1H3
InChIKeyADARTJLSCSCQJM-UHFFFAOYSA-N
MW416.43 g/mol
LogP4.60
Rot. Bonds5

About 4-(1H-benzimidazol-2-yl)benzoic acid;ethyl 4-formylbenzoate

4-(1H-benzimidazol-2-yl)benzoic acid;ethyl 4-formylbenzoate (PubChem CID 157076592) has the molecular formula C24H20N2O5 and a molecular weight of 416.43 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-yl)benzoic acid;ethyl 4-formylbenzoate.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-yl)benzoic acid;ethyl 4-formylbenzoate
PubChem CID157076592
Molecular FormulaC24H20N2O5
Molecular Weight416.43 g/mol
Exact Mass416.14
IUPAC Name4-(1H-benzimidazol-2-yl)benzoic acid;ethyl 4-formylbenzoate
SMILESCCOC(=O)c1ccc(C=O)cc1.O=C(O)c1ccc(-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C14H10N2O2.C10H10O3/c17-14(18)10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13;1-2-13-10(12)9-5-3-8(7-11)4-6-9/h1-8H,(H,15,16)(H,17,18);3-7H,2H2,1H3
InChIKeyADARTJLSCSCQJM-UHFFFAOYSA-N
XLogP4.60
TPSA109.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 4-(1H-benzimidazol-2-yl)benzoate
CID 91673657
ethyl 4-[7-(4-ethoxycarbonylphenyl)-2-(4-formylphenyl)-3H-benzimidazol-4-yl]benzoate
CID 91667807
ethyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91673681
ethyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate;dihydrate
CID 134694491
4-(1H-benzimidazol-2-yl)benzamide
CID 56736972
benzene-1,4-dicarboxamide;2-phenyl-1H-benzimidazole
CID 67481934
ethyl 2-[(4-formylbenzoyl)oxymethyl]-4-methylquinoline-3-carboxylate
CID 4853451
ethyl (E)-3-[4-(1H-benzimidazol-2-yl)anilino]-2-cyanoprop-2-enoate
CID 8811294
ethyl 4-(N-(4-ethoxycarbonylphenyl)-4-formylanilino)benzoate
CID 146802367
4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoic acid
CID 1211927
2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 162148176
bis(2-[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-1H-benzimidazole);terephthalic acid;tetrahydrate
CID 139060997

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-yl)benzoic acid;ethyl 4-formylbenzoate?
The IUPAC name of 4-(1H-benzimidazol-2-yl)benzoic acid;ethyl 4-formylbenzoate (CID 157076592) is 4-(1H-benzimidazol-2-yl)benzoic acid;ethyl 4-formylbenzoate.
What is the SMILES notation for 4-(1H-benzimidazol-2-yl)benzoic acid;ethyl 4-formylbenzoate?
The canonical SMILES for 4-(1H-benzimidazol-2-yl)benzoic acid;ethyl 4-formylbenzoate is CCOC(=O)c1ccc(C=O)cc1.O=C(O)c1ccc(-c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 4-(1H-benzimidazol-2-yl)benzoic acid;ethyl 4-formylbenzoate?
The InChIKey is ADARTJLSCSCQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2.C10H10O3/c17-14(18)10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13;1-2-13-10(12)9-5-3-8(7-11)4-6-9/h1-8H,(H,15,16)(H,17,18);3-7H,2H2,1H3.
What are the key properties of 4-(1H-benzimidazol-2-yl)benzoic acid;ethyl 4-formylbenzoate?
4-(1H-benzimidazol-2-yl)benzoic acid;ethyl 4-formylbenzoate has a molecular weight of 416.43 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-yl)benzoic acid;ethyl 4-formylbenzoate is sourced from PubChem (CID 157076592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).