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

C29H24N4O3 — CID 44525445

IUPACethyl 4-[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2cccc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)c2)cc1
InChIInChI=1S/C29H24N4O3/c1-2-36-28(34)21-14-16-23(17-15-21)30-29(35)31-24-7-5-6-22(18-24)19-10-12-20(13-11-19)27-32-25-8-3-4-9-26(25)33-27/h3-18H,2H2,1H3,(H,32,33)(H2,30,31,35)
InChIKeyALNVETZKRYITBG-UHFFFAOYSA-N
MW476.54 g/mol
LogP6.72
Rot. Bonds6

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

ethyl 4-[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate (PubChem CID 44525445) has the molecular formula C29H24N4O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is ethyl 4-[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate
PubChem CID44525445
Molecular FormulaC29H24N4O3
Molecular Weight476.54 g/mol
Exact Mass476.18
IUPAC Nameethyl 4-[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2cccc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)c2)cc1
InChIInChI=1S/C29H24N4O3/c1-2-36-28(34)21-14-16-23(17-15-21)30-29(35)31-24-7-5-6-22(18-24)19-10-12-20(13-11-19)27-32-25-8-3-4-9-26(25)33-27/h3-18H,2H2,1H3,(H,32,33)(H2,30,31,35)
InChIKeyALNVETZKRYITBG-UHFFFAOYSA-N
XLogP6.72
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate (CID 44525445) is ethyl 4-[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)Nc2cccc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)c2)cc1.
What is the InChIKey of ethyl 4-[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate?
The InChIKey is ALNVETZKRYITBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O3/c1-2-36-28(34)21-14-16-23(17-15-21)30-29(35)31-24-7-5-6-22(18-24)19-10-12-20(13-11-19)27-32-25-8-3-4-9-26(25)33-27/h3-18H,2H2,1H3,(H,32,33)(H2,30,31,35).
What are the key properties of ethyl 4-[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate?
ethyl 4-[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate has a molecular weight of 476.54 g/mol, XLogP of 6.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 44525445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).