ethyl 2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethylsulfanyl]-3H-benzimidazole-5-carboxylate

C23H26N2O5S — CID 23042703

IUPACethyl 2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethylsulfanyl]-3H-benzimidazole-5-carboxylate
SMILESCCCc1c(OCCSc2nc3ccc(C(=O)OCC)cc3[nH]2)ccc(C(C)=O)c1O
InChIInChI=1S/C23H26N2O5S/c1-4-6-17-20(10-8-16(14(3)26)21(17)27)30-11-12-31-23-24-18-9-7-15(13-19(18)25-23)22(28)29-5-2/h7-10,13,27H,4-6,11-12H2,1-3H3,(H,24,25)
InChIKeyBOUXPDVDNJZYDY-UHFFFAOYSA-N
MW442.54 g/mol
LogP4.77
Rot. Bonds10

About ethyl 2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethylsulfanyl]-3H-benzimidazole-5-carboxylate

ethyl 2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethylsulfanyl]-3H-benzimidazole-5-carboxylate (PubChem CID 23042703) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is ethyl 2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethylsulfanyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethylsulfanyl]-3H-benzimidazole-5-carboxylate
PubChem CID23042703
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Nameethyl 2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethylsulfanyl]-3H-benzimidazole-5-carboxylate
SMILESCCCc1c(OCCSc2nc3ccc(C(=O)OCC)cc3[nH]2)ccc(C(C)=O)c1O
InChIInChI=1S/C23H26N2O5S/c1-4-6-17-20(10-8-16(14(3)26)21(17)27)30-11-12-31-23-24-18-9-7-15(13-19(18)25-23)22(28)29-5-2/h7-10,13,27H,4-6,11-12H2,1-3H3,(H,24,25)
InChIKeyBOUXPDVDNJZYDY-UHFFFAOYSA-N
XLogP4.77
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 2094324
CID 2094324
CID 16033635
CID 16033635
CID 162670378
CID 162670378
CID 118728665
CID 118728665
CID 135423294
CID 135423294
CID 135536753
CID 135536753
CID 162663288
CID 162663288
CID 748009
CID 748009
CID 2171527
CID 2171527
CID 2798762
CID 2798762
CID 2937377
CID 2937377
CID 10089837
CID 10089837

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethylsulfanyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethylsulfanyl]-3H-benzimidazole-5-carboxylate (CID 23042703) is ethyl 2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethylsulfanyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethylsulfanyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethylsulfanyl]-3H-benzimidazole-5-carboxylate is CCCc1c(OCCSc2nc3ccc(C(=O)OCC)cc3[nH]2)ccc(C(C)=O)c1O.
What is the InChIKey of ethyl 2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethylsulfanyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is BOUXPDVDNJZYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-4-6-17-20(10-8-16(14(3)26)21(17)27)30-11-12-31-23-24-18-9-7-15(13-19(18)25-23)22(28)29-5-2/h7-10,13,27H,4-6,11-12H2,1-3H3,(H,24,25).
What are the key properties of ethyl 2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethylsulfanyl]-3H-benzimidazole-5-carboxylate?
ethyl 2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethylsulfanyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 442.54 g/mol, XLogP of 4.77, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethylsulfanyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23042703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).