acetic acid;benzoic acid;methyl 3-amino-2-benzamidobenzoate;methyl 2,3-diaminobenzoate;methyl 2-phenyl-1H-benzimidazole-4-carboxylate;2-phenyl-1H-benzimidazole-4-carboxylic acid

C61H56N8O13 — CID 159165062

IUPACacetic acid;benzoic acid;methyl 3-amino-2-benzamidobenzoate;methyl 2,3-diaminobenzoate;methyl 2-phenyl-1H-benzimidazole-4-carboxylate;2-phenyl-1H-benzimidazole-4-carboxylic acid
SMILESCC(=O)O.COC(=O)c1cccc(N)c1N.COC(=O)c1cccc(N)c1NC(=O)c1ccccc1.COC(=O)c1cccc2[nH]c(-c3ccccc3)nc12.O=C(O)c1cccc2[nH]c(-c3ccccc3)nc12.O=C(O)c1ccccc1
InChIInChI=1S/C15H14N2O3.C15H12N2O2.C14H10N2O2.C8H10N2O2.C7H6O2.C2H4O2/c1-20-15(19)11-8-5-9-12(16)13(11)17-14(18)10-6-3-2-4-7-10;1-19-15(18)11-8-5-9-12-13(11)17-14(16-12)10-6-3-2-4-7-10;17-14(18)10-7-4-8-11-12(10)16-13(15-11)9-5-2-1-3-6-9;1-12-8(11)5-3-2-4-6(9)7(5)10;8-7(9)6-4-2-1-3-5-6;1-2(3)4/h2-9H,16H2,1H3,(H,17,18);2-9H,1H3,(H,16,17);1-8H,(H,15,16)(H,17,18);2-4H,9-10H2,1H3;1-5H,(H,8,9);1H3,(H,3,4)
InChIKeyBPIUXRIXSUPPHD-UHFFFAOYSA-N
MW1109.16 g/mol
LogP10.37
Rot. Bonds9

About acetic acid;benzoic acid;methyl 3-amino-2-benzamidobenzoate;methyl 2,3-diaminobenzoate;methyl 2-phenyl-1H-benzimidazole-4-carboxylate;2-phenyl-1H-benzimidazole-4-carboxylic acid

acetic acid;benzoic acid;methyl 3-amino-2-benzamidobenzoate;methyl 2,3-diaminobenzoate;methyl 2-phenyl-1H-benzimidazole-4-carboxylate;2-phenyl-1H-benzimidazole-4-carboxylic acid (PubChem CID 159165062) has the molecular formula C61H56N8O13 and a molecular weight of 1109.16 g/mol. Its IUPAC name is acetic acid;benzoic acid;methyl 3-amino-2-benzamidobenzoate;methyl 2,3-diaminobenzoate;methyl 2-phenyl-1H-benzimidazole-4-carboxylate;2-phenyl-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Nameacetic acid;benzoic acid;methyl 3-amino-2-benzamidobenzoate;methyl 2,3-diaminobenzoate;methyl 2-phenyl-1H-benzimidazole-4-carboxylate;2-phenyl-1H-benzimidazole-4-carboxylic acid
PubChem CID159165062
Molecular FormulaC61H56N8O13
Molecular Weight1109.16 g/mol
Exact Mass1108.40
IUPAC Nameacetic acid;benzoic acid;methyl 3-amino-2-benzamidobenzoate;methyl 2,3-diaminobenzoate;methyl 2-phenyl-1H-benzimidazole-4-carboxylate;2-phenyl-1H-benzimidazole-4-carboxylic acid
SMILESCC(=O)O.COC(=O)c1cccc(N)c1N.COC(=O)c1cccc(N)c1NC(=O)c1ccccc1.COC(=O)c1cccc2[nH]c(-c3ccccc3)nc12.O=C(O)c1cccc2[nH]c(-c3ccccc3)nc12.O=C(O)c1ccccc1
InChIInChI=1S/C15H14N2O3.C15H12N2O2.C14H10N2O2.C8H10N2O2.C7H6O2.C2H4O2/c1-20-15(19)11-8-5-9-12(16)13(11)17-14(18)10-6-3-2-4-7-10;1-19-15(18)11-8-5-9-12-13(11)17-14(16-12)10-6-3-2-4-7-10;17-14(18)10-7-4-8-11-12(10)16-13(15-11)9-5-2-1-3-6-9;1-12-8(11)5-3-2-4-6(9)7(5)10;8-7(9)6-4-2-1-3-5-6;1-2(3)4/h2-9H,16H2,1H3,(H,17,18);2-9H,1H3,(H,16,17);1-8H,(H,15,16)(H,17,18);2-4H,9-10H2,1H3;1-5H,(H,8,9);1H3,(H,3,4)
InChIKeyBPIUXRIXSUPPHD-UHFFFAOYSA-N
XLogP10.37
TPSA355.32 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001109.16
LogP ≤ 510.37
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze acetic acid;benzoic acid;methyl 3-amino-2-benzamidobenzoate;methyl 2,3-diaminobenzoate;methyl 2-phenyl-1H-benzimidazole-4-carboxylate;2-phenyl-1H-benzimidazole-4-carboxylic acid with MolForge

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Related Compounds

US11028054, Example 111
CID 135313634
US11028054, Example 25
CID 146525397
4-(4-Carbamoyl-1H-1,3-benzodiazol-2-YL)benzoic acid
CID 10755250
2-Biphenyl-4-yl-1H-benzoimidazole-4-carboxylic acid
CID 46945388
US11028054, Example 1
CID 135313564
2-Phenylbenzimidazole-4-carboxylic acid
CID 2771802
2-methyl-1H-1,3-benzodiazole-4-carboxylic acid
CID 10607360
4-(4-Carbamoyl-1H-benzoimidazol-2-yl)-benzoic acid ethyl ester
CID 10710001
2-[4-(4-acetamidophenyl)phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid
CID 122182176
2-{3-[2-(1H-benzimidazol-2-yl)-2-cyanovinyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoic acid
CID 5739378
6-methyl-2-(4-phenylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 46945790
2-(2'-Fluoro[1,1'-biphenyl]-4-yl)-1H-benzimidazole-7-carboxylic acid
CID 46945791

Frequently Asked Questions

What is the IUPAC name of acetic acid;benzoic acid;methyl 3-amino-2-benzamidobenzoate;methyl 2,3-diaminobenzoate;methyl 2-phenyl-1H-benzimidazole-4-carboxylate;2-phenyl-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of acetic acid;benzoic acid;methyl 3-amino-2-benzamidobenzoate;methyl 2,3-diaminobenzoate;methyl 2-phenyl-1H-benzimidazole-4-carboxylate;2-phenyl-1H-benzimidazole-4-carboxylic acid (CID 159165062) is acetic acid;benzoic acid;methyl 3-amino-2-benzamidobenzoate;methyl 2,3-diaminobenzoate;methyl 2-phenyl-1H-benzimidazole-4-carboxylate;2-phenyl-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for acetic acid;benzoic acid;methyl 3-amino-2-benzamidobenzoate;methyl 2,3-diaminobenzoate;methyl 2-phenyl-1H-benzimidazole-4-carboxylate;2-phenyl-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for acetic acid;benzoic acid;methyl 3-amino-2-benzamidobenzoate;methyl 2,3-diaminobenzoate;methyl 2-phenyl-1H-benzimidazole-4-carboxylate;2-phenyl-1H-benzimidazole-4-carboxylic acid is CC(=O)O.COC(=O)c1cccc(N)c1N.COC(=O)c1cccc(N)c1NC(=O)c1ccccc1.COC(=O)c1cccc2[nH]c(-c3ccccc3)nc12.O=C(O)c1cccc2[nH]c(-c3ccccc3)nc12.O=C(O)c1ccccc1.
What is the InChIKey of acetic acid;benzoic acid;methyl 3-amino-2-benzamidobenzoate;methyl 2,3-diaminobenzoate;methyl 2-phenyl-1H-benzimidazole-4-carboxylate;2-phenyl-1H-benzimidazole-4-carboxylic acid?
The InChIKey is BPIUXRIXSUPPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3.C15H12N2O2.C14H10N2O2.C8H10N2O2.C7H6O2.C2H4O2/c1-20-15(19)11-8-5-9-12(16)13(11)17-14(18)10-6-3-2-4-7-10;1-19-15(18)11-8-5-9-12-13(11)17-14(16-12)10-6-3-2-4-7-10;17-14(18)10-7-4-8-11-12(10)16-13(15-11)9-5-2-1-3-6-9;1-12-8(11)5-3-2-4-6(9)7(5)10;8-7(9)6-4-2-1-3-5-6;1-2(3)4/h2-9H,16H2,1H3,(H,17,18);2-9H,1H3,(H,16,17);1-8H,(H,15,16)(H,17,18);2-4H,9-10H2,1H3;1-5H,(H,8,9);1H3,(H,3,4).
What are the key properties of acetic acid;benzoic acid;methyl 3-amino-2-benzamidobenzoate;methyl 2,3-diaminobenzoate;methyl 2-phenyl-1H-benzimidazole-4-carboxylate;2-phenyl-1H-benzimidazole-4-carboxylic acid?
acetic acid;benzoic acid;methyl 3-amino-2-benzamidobenzoate;methyl 2,3-diaminobenzoate;methyl 2-phenyl-1H-benzimidazole-4-carboxylate;2-phenyl-1H-benzimidazole-4-carboxylic acid has a molecular weight of 1109.16 g/mol, XLogP of 10.37, 9 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;benzoic acid;methyl 3-amino-2-benzamidobenzoate;methyl 2,3-diaminobenzoate;methyl 2-phenyl-1H-benzimidazole-4-carboxylate;2-phenyl-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 159165062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).