ethyl 2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate

C23H26F2N2O4S — CID 46101491

IUPACethyl 2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate
SMILESCCOCCCn1c(SCc2ccc(OC(F)F)cc2)nc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C23H26F2N2O4S/c1-3-29-13-5-12-27-20-11-8-17(21(28)30-4-2)14-19(20)26-23(27)32-15-16-6-9-18(10-7-16)31-22(24)25/h6-11,14,22H,3-5,12-13,15H2,1-2H3
InChIKeyDLKKRENIIATRSA-UHFFFAOYSA-N
MW464.53 g/mol
LogP5.53
Rot. Bonds12

About ethyl 2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate

ethyl 2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate (PubChem CID 46101491) has the molecular formula C23H26F2N2O4S and a molecular weight of 464.53 g/mol. Its IUPAC name is ethyl 2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate
PubChem CID46101491
Molecular FormulaC23H26F2N2O4S
Molecular Weight464.53 g/mol
Exact Mass464.16
IUPAC Nameethyl 2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate
SMILESCCOCCCn1c(SCc2ccc(OC(F)F)cc2)nc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C23H26F2N2O4S/c1-3-29-13-5-12-27-20-11-8-17(21(28)30-4-2)14-19(20)26-23(27)32-15-16-6-9-18(10-7-16)31-22(24)25/h6-11,14,22H,3-5,12-13,15H2,1-2H3
InChIKeyDLKKRENIIATRSA-UHFFFAOYSA-N
XLogP5.53
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate (CID 46101491) is ethyl 2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate is CCOCCCn1c(SCc2ccc(OC(F)F)cc2)nc2cc(C(=O)OCC)ccc21.
What is the InChIKey of ethyl 2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate?
The InChIKey is DLKKRENIIATRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O4S/c1-3-29-13-5-12-27-20-11-8-17(21(28)30-4-2)14-19(20)26-23(27)32-15-16-6-9-18(10-7-16)31-22(24)25/h6-11,14,22H,3-5,12-13,15H2,1-2H3.
What are the key properties of ethyl 2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate?
ethyl 2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate has a molecular weight of 464.53 g/mol, XLogP of 5.53, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 46101491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).