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

C24H27F3N2O4S — CID 46101724

IUPACethyl 1-(3-ethoxypropyl)-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
SMILESCCOCCCn1c(SCc2ccc(OC)c(C(F)(F)F)c2)nc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C24H27F3N2O4S/c1-4-32-12-6-11-29-20-9-8-17(22(30)33-5-2)14-19(20)28-23(29)34-15-16-7-10-21(31-3)18(13-16)24(25,26)27/h7-10,13-14H,4-6,11-12,15H2,1-3H3
InChIKeyDVDNZKFDZNSRSB-UHFFFAOYSA-N
MW496.55 g/mol
LogP5.96
Rot. Bonds11

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

ethyl 1-(3-ethoxypropyl)-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate (PubChem CID 46101724) has the molecular formula C24H27F3N2O4S and a molecular weight of 496.55 g/mol. Its IUPAC name is ethyl 1-(3-ethoxypropyl)-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-ethoxypropyl)-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
PubChem CID46101724
Molecular FormulaC24H27F3N2O4S
Molecular Weight496.55 g/mol
Exact Mass496.16
IUPAC Nameethyl 1-(3-ethoxypropyl)-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
SMILESCCOCCCn1c(SCc2ccc(OC)c(C(F)(F)F)c2)nc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C24H27F3N2O4S/c1-4-32-12-6-11-29-20-9-8-17(22(30)33-5-2)14-19(20)28-23(29)34-15-16-7-10-21(31-3)18(13-16)24(25,26)27/h7-10,13-14H,4-6,11-12,15H2,1-3H3
InChIKeyDVDNZKFDZNSRSB-UHFFFAOYSA-N
XLogP5.96
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.55
LogP ≤ 55.96
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 1-(3-ethoxypropyl)-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-(3-ethoxypropyl)-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate (CID 46101724) is ethyl 1-(3-ethoxypropyl)-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(3-ethoxypropyl)-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-(3-ethoxypropyl)-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate is CCOCCCn1c(SCc2ccc(OC)c(C(F)(F)F)c2)nc2cc(C(=O)OCC)ccc21.
What is the InChIKey of ethyl 1-(3-ethoxypropyl)-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate?
The InChIKey is DVDNZKFDZNSRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O4S/c1-4-32-12-6-11-29-20-9-8-17(22(30)33-5-2)14-19(20)28-23(29)34-15-16-7-10-21(31-3)18(13-16)24(25,26)27/h7-10,13-14H,4-6,11-12,15H2,1-3H3.
What are the key properties of ethyl 1-(3-ethoxypropyl)-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate?
ethyl 1-(3-ethoxypropyl)-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate has a molecular weight of 496.55 g/mol, XLogP of 5.96, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-ethoxypropyl)-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 46101724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).