ethyl 4-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate

C29H23FN4O3 — CID 44525447

IUPACethyl 4-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2cccc(-c3cccc(-c4nc5ccc(F)cc5[nH]4)c3)c2)cc1
InChIInChI=1S/C29H23FN4O3/c1-2-37-28(35)18-9-12-23(13-10-18)31-29(36)32-24-8-4-6-20(16-24)19-5-3-7-21(15-19)27-33-25-14-11-22(30)17-26(25)34-27/h3-17H,2H2,1H3,(H,33,34)(H2,31,32,36)
InChIKeyJBROQEWWBIMUFW-UHFFFAOYSA-N
MW494.53 g/mol
LogP6.86
Rot. Bonds6

About ethyl 4-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate

ethyl 4-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate (PubChem CID 44525447) has the molecular formula C29H23FN4O3 and a molecular weight of 494.53 g/mol. Its IUPAC name is ethyl 4-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate
PubChem CID44525447
Molecular FormulaC29H23FN4O3
Molecular Weight494.53 g/mol
Exact Mass494.18
IUPAC Nameethyl 4-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2cccc(-c3cccc(-c4nc5ccc(F)cc5[nH]4)c3)c2)cc1
InChIInChI=1S/C29H23FN4O3/c1-2-37-28(35)18-9-12-23(13-10-18)31-29(36)32-24-8-4-6-20(16-24)19-5-3-7-21(15-19)27-33-25-14-11-22(30)17-26(25)34-27/h3-17H,2H2,1H3,(H,33,34)(H2,31,32,36)
InChIKeyJBROQEWWBIMUFW-UHFFFAOYSA-N
XLogP6.86
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.53
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate (CID 44525447) is ethyl 4-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)Nc2cccc(-c3cccc(-c4nc5ccc(F)cc5[nH]4)c3)c2)cc1.
What is the InChIKey of ethyl 4-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate?
The InChIKey is JBROQEWWBIMUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN4O3/c1-2-37-28(35)18-9-12-23(13-10-18)31-29(36)32-24-8-4-6-20(16-24)19-5-3-7-21(15-19)27-33-25-14-11-22(30)17-26(25)34-27/h3-17H,2H2,1H3,(H,33,34)(H2,31,32,36).
What are the key properties of ethyl 4-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate?
ethyl 4-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate has a molecular weight of 494.53 g/mol, XLogP of 6.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 44525447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).