tert-butyl 5-chloro-3-(2-ethoxy-2-oxo-1-phenylethyl)-2-oxobenzimidazole-1-carboxylate

C22H23ClN2O5 — CID 66755266

IUPACtert-butyl 5-chloro-3-(2-ethoxy-2-oxo-1-phenylethyl)-2-oxobenzimidazole-1-carboxylate
SMILESCCOC(=O)C(c1ccccc1)n1c(=O)n(C(=O)OC(C)(C)C)c2ccc(Cl)cc21
InChIInChI=1S/C22H23ClN2O5/c1-5-29-19(26)18(14-9-7-6-8-10-14)24-17-13-15(23)11-12-16(17)25(20(24)27)21(28)30-22(2,3)4/h6-13,18H,5H2,1-4H3
InChIKeyHWAKXLYLZMRRPM-UHFFFAOYSA-N
MW430.89 g/mol
LogP4.39
Rot. Bonds4

About tert-butyl 5-chloro-3-(2-ethoxy-2-oxo-1-phenylethyl)-2-oxobenzimidazole-1-carboxylate

tert-butyl 5-chloro-3-(2-ethoxy-2-oxo-1-phenylethyl)-2-oxobenzimidazole-1-carboxylate (PubChem CID 66755266) has the molecular formula C22H23ClN2O5 and a molecular weight of 430.89 g/mol. Its IUPAC name is tert-butyl 5-chloro-3-(2-ethoxy-2-oxo-1-phenylethyl)-2-oxobenzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-chloro-3-(2-ethoxy-2-oxo-1-phenylethyl)-2-oxobenzimidazole-1-carboxylate
PubChem CID66755266
Molecular FormulaC22H23ClN2O5
Molecular Weight430.89 g/mol
Exact Mass430.13
IUPAC Nametert-butyl 5-chloro-3-(2-ethoxy-2-oxo-1-phenylethyl)-2-oxobenzimidazole-1-carboxylate
SMILESCCOC(=O)C(c1ccccc1)n1c(=O)n(C(=O)OC(C)(C)C)c2ccc(Cl)cc21
InChIInChI=1S/C22H23ClN2O5/c1-5-29-19(26)18(14-9-7-6-8-10-14)24-17-13-15(23)11-12-16(17)25(20(24)27)21(28)30-22(2,3)4/h6-13,18H,5H2,1-4H3
InChIKeyHWAKXLYLZMRRPM-UHFFFAOYSA-N
XLogP4.39
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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tert-butyl 3-methyl-2-oxobenzimidazole-1-carboxylate
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6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
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tert-butyl 3-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylethyl]-5-oxo-1,2,4-triazole-4-carboxylate
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ethyl 2-(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)-2-phenylacetate
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tert-butyl 2-(1-aminopropyl)indole-1-carboxylate
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ethyl 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-phenylacetate
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tert-butyl 2-bromo-5-chlorobenzimidazole-1-carboxylate
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ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetate
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2-[6-chloro-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-N,N-dimethyl-2-phenylacetamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-3-(2-ethoxy-2-oxo-1-phenylethyl)-2-oxobenzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 5-chloro-3-(2-ethoxy-2-oxo-1-phenylethyl)-2-oxobenzimidazole-1-carboxylate (CID 66755266) is tert-butyl 5-chloro-3-(2-ethoxy-2-oxo-1-phenylethyl)-2-oxobenzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-chloro-3-(2-ethoxy-2-oxo-1-phenylethyl)-2-oxobenzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-chloro-3-(2-ethoxy-2-oxo-1-phenylethyl)-2-oxobenzimidazole-1-carboxylate is CCOC(=O)C(c1ccccc1)n1c(=O)n(C(=O)OC(C)(C)C)c2ccc(Cl)cc21.
What is the InChIKey of tert-butyl 5-chloro-3-(2-ethoxy-2-oxo-1-phenylethyl)-2-oxobenzimidazole-1-carboxylate?
The InChIKey is HWAKXLYLZMRRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O5/c1-5-29-19(26)18(14-9-7-6-8-10-14)24-17-13-15(23)11-12-16(17)25(20(24)27)21(28)30-22(2,3)4/h6-13,18H,5H2,1-4H3.
What are the key properties of tert-butyl 5-chloro-3-(2-ethoxy-2-oxo-1-phenylethyl)-2-oxobenzimidazole-1-carboxylate?
tert-butyl 5-chloro-3-(2-ethoxy-2-oxo-1-phenylethyl)-2-oxobenzimidazole-1-carboxylate has a molecular weight of 430.89 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-3-(2-ethoxy-2-oxo-1-phenylethyl)-2-oxobenzimidazole-1-carboxylate is sourced from PubChem (CID 66755266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).