ethyl 2-[3-(1-benzylbenzimidazol-2-yl)phenyl]-2,2-difluoroacetate

C24H20F2N2O2 — CID 162398157

IUPACethyl 2-[3-(1-benzylbenzimidazol-2-yl)phenyl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1cccc(-c2nc3ccccc3n2Cc2ccccc2)c1
InChIInChI=1S/C24H20F2N2O2/c1-2-30-23(29)24(25,26)19-12-8-11-18(15-19)22-27-20-13-6-7-14-21(20)28(22)16-17-9-4-3-5-10-17/h3-15H,2,16H2,1H3
InChIKeyJZYTYEWFZBHSFD-UHFFFAOYSA-N
MW406.43 g/mol
LogP5.41
Rot. Bonds6

About ethyl 2-[3-(1-benzylbenzimidazol-2-yl)phenyl]-2,2-difluoroacetate

ethyl 2-[3-(1-benzylbenzimidazol-2-yl)phenyl]-2,2-difluoroacetate (PubChem CID 162398157) has the molecular formula C24H20F2N2O2 and a molecular weight of 406.43 g/mol. Its IUPAC name is ethyl 2-[3-(1-benzylbenzimidazol-2-yl)phenyl]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[3-(1-benzylbenzimidazol-2-yl)phenyl]-2,2-difluoroacetate
PubChem CID162398157
Molecular FormulaC24H20F2N2O2
Molecular Weight406.43 g/mol
Exact Mass406.15
IUPAC Nameethyl 2-[3-(1-benzylbenzimidazol-2-yl)phenyl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1cccc(-c2nc3ccccc3n2Cc2ccccc2)c1
InChIInChI=1S/C24H20F2N2O2/c1-2-30-23(29)24(25,26)19-12-8-11-18(15-19)22-27-20-13-6-7-14-21(20)28(22)16-17-9-4-3-5-10-17/h3-15H,2,16H2,1H3
InChIKeyJZYTYEWFZBHSFD-UHFFFAOYSA-N
XLogP5.41
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.43
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(1-benzylbenzimidazol-2-yl)phenyl]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[3-(1-benzylbenzimidazol-2-yl)phenyl]-2,2-difluoroacetate (CID 162398157) is ethyl 2-[3-(1-benzylbenzimidazol-2-yl)phenyl]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[3-(1-benzylbenzimidazol-2-yl)phenyl]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[3-(1-benzylbenzimidazol-2-yl)phenyl]-2,2-difluoroacetate is CCOC(=O)C(F)(F)c1cccc(-c2nc3ccccc3n2Cc2ccccc2)c1.
What is the InChIKey of ethyl 2-[3-(1-benzylbenzimidazol-2-yl)phenyl]-2,2-difluoroacetate?
The InChIKey is JZYTYEWFZBHSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N2O2/c1-2-30-23(29)24(25,26)19-12-8-11-18(15-19)22-27-20-13-6-7-14-21(20)28(22)16-17-9-4-3-5-10-17/h3-15H,2,16H2,1H3.
What are the key properties of ethyl 2-[3-(1-benzylbenzimidazol-2-yl)phenyl]-2,2-difluoroacetate?
ethyl 2-[3-(1-benzylbenzimidazol-2-yl)phenyl]-2,2-difluoroacetate has a molecular weight of 406.43 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(1-benzylbenzimidazol-2-yl)phenyl]-2,2-difluoroacetate is sourced from PubChem (CID 162398157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).