ethyl 3-[[4-[2-(1H-diazirin-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;imidazole-1-carboxylic acid

C30H28N6O5 — CID 170907724

IUPACethyl 3-[[4-[2-(1H-diazirin-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;imidazole-1-carboxylic acid
SMILESCCOC(=O)c1cccc2nc(OCC)n(Cc3ccc(-c4ccccc4C4=NN4)cc3)c12.O=C(O)n1ccnc1
InChIInChI=1S/C26H24N4O3.C4H4N2O2/c1-3-32-25(31)21-10-7-11-22-23(21)30(26(27-22)33-4-2)16-17-12-14-18(15-13-17)19-8-5-6-9-20(19)24-28-29-24;7-4(8)6-2-1-5-3-6/h5-15H,3-4,16H2,1-2H3,(H,28,29);1-3H,(H,7,8)
InChIKeyNEJKGINQHCBUNB-UHFFFAOYSA-N
MW552.59 g/mol
LogP5.00
Rot. Bonds8

About ethyl 3-[[4-[2-(1H-diazirin-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;imidazole-1-carboxylic acid

ethyl 3-[[4-[2-(1H-diazirin-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;imidazole-1-carboxylic acid (PubChem CID 170907724) has the molecular formula C30H28N6O5 and a molecular weight of 552.59 g/mol. Its IUPAC name is ethyl 3-[[4-[2-(1H-diazirin-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;imidazole-1-carboxylic acid.

Molecular Properties

Compound Nameethyl 3-[[4-[2-(1H-diazirin-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;imidazole-1-carboxylic acid
PubChem CID170907724
Molecular FormulaC30H28N6O5
Molecular Weight552.59 g/mol
Exact Mass552.21
IUPAC Nameethyl 3-[[4-[2-(1H-diazirin-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;imidazole-1-carboxylic acid
SMILESCCOC(=O)c1cccc2nc(OCC)n(Cc3ccc(-c4ccccc4C4=NN4)cc3)c12.O=C(O)n1ccnc1
InChIInChI=1S/C26H24N4O3.C4H4N2O2/c1-3-32-25(31)21-10-7-11-22-23(21)30(26(27-22)33-4-2)16-17-12-14-18(15-13-17)19-8-5-6-9-20(19)24-28-29-24;7-4(8)6-2-1-5-3-6/h5-15H,3-4,16H2,1-2H3,(H,28,29);1-3H,(H,7,8)
InChIKeyNEJKGINQHCBUNB-UHFFFAOYSA-N
XLogP5.00
TPSA142.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.59
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 3-[[4-[2-(1H-diazirin-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;imidazole-1-carboxylic acid with MolForge

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Related Compounds

methyl 2-ethoxy-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 15654679
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CID 135742044
propanoyloxymethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962911
prop-2-enyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 69409519
2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 2541
ethyl 3-[2-[4-(2-cyanophenyl)phenyl]ethyl]-2-ethoxybenzimidazole-4-carboxylate
CID 145411062
ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-methoxybenzimidazole-4-carboxylate
CID 22596778
2-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-2-oxoacetic acid
CID 19378981
3-[2-[4-[(7-acetyl-2-ethoxybenzimidazol-1-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 137161379
potassium 2,2-dimethylpropanoyloxymethyl 2-ethoxy-3-[[4-[2-(5-oxo-1-oxa-2-aza-4-azanidacyclopent-2-en-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 145402875
1-[2-ethoxy-3-[[4-(2-prop-1-ynylphenyl)phenyl]methyl]benzimidazol-4-yl]ethanone
CID 146619235
[4-(nitrooxymethyl)phenyl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[2-(1H-diazirin-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;imidazole-1-carboxylic acid?
The IUPAC name of ethyl 3-[[4-[2-(1H-diazirin-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;imidazole-1-carboxylic acid (CID 170907724) is ethyl 3-[[4-[2-(1H-diazirin-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;imidazole-1-carboxylic acid.
What is the SMILES notation for ethyl 3-[[4-[2-(1H-diazirin-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;imidazole-1-carboxylic acid?
The canonical SMILES for ethyl 3-[[4-[2-(1H-diazirin-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;imidazole-1-carboxylic acid is CCOC(=O)c1cccc2nc(OCC)n(Cc3ccc(-c4ccccc4C4=NN4)cc3)c12.O=C(O)n1ccnc1.
What is the InChIKey of ethyl 3-[[4-[2-(1H-diazirin-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;imidazole-1-carboxylic acid?
The InChIKey is NEJKGINQHCBUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3.C4H4N2O2/c1-3-32-25(31)21-10-7-11-22-23(21)30(26(27-22)33-4-2)16-17-12-14-18(15-13-17)19-8-5-6-9-20(19)24-28-29-24;7-4(8)6-2-1-5-3-6/h5-15H,3-4,16H2,1-2H3,(H,28,29);1-3H,(H,7,8).
What are the key properties of ethyl 3-[[4-[2-(1H-diazirin-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;imidazole-1-carboxylic acid?
ethyl 3-[[4-[2-(1H-diazirin-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;imidazole-1-carboxylic acid has a molecular weight of 552.59 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[2-(1H-diazirin-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;imidazole-1-carboxylic acid is sourced from PubChem (CID 170907724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).