ethyl 2-[4-[5-(2,4-difluorophenyl)benzimidazol-1-yl]phenyl]acetate

C23H18F2N2O2 — CID 118559122

IUPACethyl 2-[4-[5-(2,4-difluorophenyl)benzimidazol-1-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-n2cnc3cc(-c4ccc(F)cc4F)ccc32)cc1
InChIInChI=1S/C23H18F2N2O2/c1-2-29-23(28)11-15-3-7-18(8-4-15)27-14-26-21-12-16(5-10-22(21)27)19-9-6-17(24)13-20(19)25/h3-10,12-14H,2,11H2,1H3
InChIKeyXVYWSOQNFVSPFL-UHFFFAOYSA-N
MW392.41 g/mol
LogP5.08
Rot. Bonds5

About ethyl 2-[4-[5-(2,4-difluorophenyl)benzimidazol-1-yl]phenyl]acetate

ethyl 2-[4-[5-(2,4-difluorophenyl)benzimidazol-1-yl]phenyl]acetate (PubChem CID 118559122) has the molecular formula C23H18F2N2O2 and a molecular weight of 392.41 g/mol. Its IUPAC name is ethyl 2-[4-[5-(2,4-difluorophenyl)benzimidazol-1-yl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[5-(2,4-difluorophenyl)benzimidazol-1-yl]phenyl]acetate
PubChem CID118559122
Molecular FormulaC23H18F2N2O2
Molecular Weight392.41 g/mol
Exact Mass392.13
IUPAC Nameethyl 2-[4-[5-(2,4-difluorophenyl)benzimidazol-1-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-n2cnc3cc(-c4ccc(F)cc4F)ccc32)cc1
InChIInChI=1S/C23H18F2N2O2/c1-2-29-23(28)11-15-3-7-18(8-4-15)27-14-26-21-12-16(5-10-22(21)27)19-9-6-17(24)13-20(19)25/h3-10,12-14H,2,11H2,1H3
InChIKeyXVYWSOQNFVSPFL-UHFFFAOYSA-N
XLogP5.08
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.41
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[5-(2,4-difluorophenyl)benzimidazol-1-yl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[5-(2,4-difluorophenyl)benzimidazol-1-yl]phenyl]acetate (CID 118559122) is ethyl 2-[4-[5-(2,4-difluorophenyl)benzimidazol-1-yl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[5-(2,4-difluorophenyl)benzimidazol-1-yl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[5-(2,4-difluorophenyl)benzimidazol-1-yl]phenyl]acetate is CCOC(=O)Cc1ccc(-n2cnc3cc(-c4ccc(F)cc4F)ccc32)cc1.
What is the InChIKey of ethyl 2-[4-[5-(2,4-difluorophenyl)benzimidazol-1-yl]phenyl]acetate?
The InChIKey is XVYWSOQNFVSPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O2/c1-2-29-23(28)11-15-3-7-18(8-4-15)27-14-26-21-12-16(5-10-22(21)27)19-9-6-17(24)13-20(19)25/h3-10,12-14H,2,11H2,1H3.
What are the key properties of ethyl 2-[4-[5-(2,4-difluorophenyl)benzimidazol-1-yl]phenyl]acetate?
ethyl 2-[4-[5-(2,4-difluorophenyl)benzimidazol-1-yl]phenyl]acetate has a molecular weight of 392.41 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[5-(2,4-difluorophenyl)benzimidazol-1-yl]phenyl]acetate is sourced from PubChem (CID 118559122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).