propanoyloxymethyl 2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylate

C46H41N7O5 — CID 67885233

IUPACpropanoyloxymethyl 2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCOc1nc2cccc(C(=O)OCOC(=O)CC)c2n1Cc1ccc(-n2cc(C)cc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C46H41N7O5/c1-4-41(54)57-31-58-44(55)38-22-15-23-39-42(38)52(45(47-39)56-5-2)30-33-24-26-37(27-25-33)51-29-32(3)28-40(51)43-48-49-50-53(43)46(34-16-9-6-10-17-34,35-18-11-7-12-19-35)36-20-13-8-14-21-36/h6-29H,4-5,30-31H2,1-3H3
InChIKeyNXJAFBONWODDSL-UHFFFAOYSA-N
MW771.88 g/mol
LogP8.14
Rot. Bonds14

About propanoyloxymethyl 2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylate

propanoyloxymethyl 2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 67885233) has the molecular formula C46H41N7O5 and a molecular weight of 771.88 g/mol. Its IUPAC name is propanoyloxymethyl 2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

Compound Namepropanoyloxymethyl 2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylate
PubChem CID67885233
Molecular FormulaC46H41N7O5
Molecular Weight771.88 g/mol
Exact Mass771.32
IUPAC Namepropanoyloxymethyl 2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCOc1nc2cccc(C(=O)OCOC(=O)CC)c2n1Cc1ccc(-n2cc(C)cc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C46H41N7O5/c1-4-41(54)57-31-58-44(55)38-22-15-23-39-42(38)52(45(47-39)56-5-2)30-33-24-26-37(27-25-33)51-29-32(3)28-40(51)43-48-49-50-53(43)46(34-16-9-6-10-17-34,35-18-11-7-12-19-35)36-20-13-8-14-21-36/h6-29H,4-5,30-31H2,1-3H3
InChIKeyNXJAFBONWODDSL-UHFFFAOYSA-N
XLogP8.14
TPSA128.18 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.88
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carbonyl]amino]acetate
CID 54563582
ethyl 2-ethoxy-3-[[4-[4-ethyl-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylate
CID 54090017
propanoyloxymethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962911
ethyl 3-[[4-[2,3-dimethyl-5-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate
CID 54244716
methyl 2-ethoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654710
2-[(4R,5R)-3-methyl-4,5-dinitrooxyhexoxy]carbonyloxypropan-2-yl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 86647022
2-ethoxy-3-[[4-[4-propyl-2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 54416253
methyl 2-ethoxy-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 15654679
2-[4-[(2-ethoxy-7-methoxycarbonylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 135742044
ethyl 3-[[4-[2-(1H-diazirin-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;imidazole-1-carboxylic acid
CID 170907724
2-[[(3R,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]propan-2-yl 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 89121391
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

Frequently Asked Questions

What is the IUPAC name of propanoyloxymethyl 2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylate?
The IUPAC name of propanoyloxymethyl 2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylate (CID 67885233) is propanoyloxymethyl 2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylate.
What is the SMILES notation for propanoyloxymethyl 2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylate?
The canonical SMILES for propanoyloxymethyl 2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylate is CCOc1nc2cccc(C(=O)OCOC(=O)CC)c2n1Cc1ccc(-n2cc(C)cc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of propanoyloxymethyl 2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylate?
The InChIKey is NXJAFBONWODDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41N7O5/c1-4-41(54)57-31-58-44(55)38-22-15-23-39-42(38)52(45(47-39)56-5-2)30-33-24-26-37(27-25-33)51-29-32(3)28-40(51)43-48-49-50-53(43)46(34-16-9-6-10-17-34,35-18-11-7-12-19-35)36-20-13-8-14-21-36/h6-29H,4-5,30-31H2,1-3H3.
What are the key properties of propanoyloxymethyl 2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylate?
propanoyloxymethyl 2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 771.88 g/mol, XLogP of 8.14, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for propanoyloxymethyl 2-ethoxy-3-[[4-[4-methyl-2-(1-trityltetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 67885233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).