N-[3-(1H-benzimidazol-2-yl)phenyl]-4-[4-[[3-(1H-benzimidazol-2-yl)phenyl]carbamoyl]phenoxy]benzamide

C40H28N6O3 — CID 5068845

IUPACN-[3-(1H-benzimidazol-2-yl)phenyl]-4-[4-[[3-(1H-benzimidazol-2-yl)phenyl]carbamoyl]phenoxy]benzamide
SMILESO=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccc(Oc2ccc(C(=O)Nc3cccc(-c4nc5ccccc5[nH]4)c3)cc2)cc1
InChIInChI=1S/C40H28N6O3/c47-39(41-29-9-5-7-27(23-29)37-43-33-11-1-2-12-34(33)44-37)25-15-19-31(20-16-25)49-32-21-17-26(18-22-32)40(48)42-30-10-6-8-28(24-30)38-45-35-13-3-4-14-36(35)46-38/h1-24H,(H,41,47)(H,42,48)(H,43,44)(H,45,46)
InChIKeyNALNKMQTMNBBIO-UHFFFAOYSA-N
MW640.70 g/mol
LogP9.07
Rot. Bonds8

About N-[3-(1H-benzimidazol-2-yl)phenyl]-4-[4-[[3-(1H-benzimidazol-2-yl)phenyl]carbamoyl]phenoxy]benzamide

N-[3-(1H-benzimidazol-2-yl)phenyl]-4-[4-[[3-(1H-benzimidazol-2-yl)phenyl]carbamoyl]phenoxy]benzamide (PubChem CID 5068845) has the molecular formula C40H28N6O3 and a molecular weight of 640.70 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)phenyl]-4-[4-[[3-(1H-benzimidazol-2-yl)phenyl]carbamoyl]phenoxy]benzamide.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-yl)phenyl]-4-[4-[[3-(1H-benzimidazol-2-yl)phenyl]carbamoyl]phenoxy]benzamide
PubChem CID5068845
Molecular FormulaC40H28N6O3
Molecular Weight640.70 g/mol
Exact Mass640.22
IUPAC NameN-[3-(1H-benzimidazol-2-yl)phenyl]-4-[4-[[3-(1H-benzimidazol-2-yl)phenyl]carbamoyl]phenoxy]benzamide
SMILESO=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccc(Oc2ccc(C(=O)Nc3cccc(-c4nc5ccccc5[nH]4)c3)cc2)cc1
InChIInChI=1S/C40H28N6O3/c47-39(41-29-9-5-7-27(23-29)37-43-33-11-1-2-12-34(33)44-37)25-15-19-31(20-16-25)49-32-21-17-26(18-22-32)40(48)42-30-10-6-8-28(24-30)38-45-35-13-3-4-14-36(35)46-38/h1-24H,(H,41,47)(H,42,48)(H,43,44)(H,45,46)
InChIKeyNALNKMQTMNBBIO-UHFFFAOYSA-N
XLogP9.07
TPSA124.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.70
LogP ≤ 59.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazol-2-yl)phenyl]-4-[4-[[3-(1H-benzimidazol-2-yl)phenyl]carbamoyl]phenoxy]benzamide?
The IUPAC name of N-[3-(1H-benzimidazol-2-yl)phenyl]-4-[4-[[3-(1H-benzimidazol-2-yl)phenyl]carbamoyl]phenoxy]benzamide (CID 5068845) is N-[3-(1H-benzimidazol-2-yl)phenyl]-4-[4-[[3-(1H-benzimidazol-2-yl)phenyl]carbamoyl]phenoxy]benzamide.
What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)phenyl]-4-[4-[[3-(1H-benzimidazol-2-yl)phenyl]carbamoyl]phenoxy]benzamide?
The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)phenyl]-4-[4-[[3-(1H-benzimidazol-2-yl)phenyl]carbamoyl]phenoxy]benzamide is O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccc(Oc2ccc(C(=O)Nc3cccc(-c4nc5ccccc5[nH]4)c3)cc2)cc1.
What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)phenyl]-4-[4-[[3-(1H-benzimidazol-2-yl)phenyl]carbamoyl]phenoxy]benzamide?
The InChIKey is NALNKMQTMNBBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N6O3/c47-39(41-29-9-5-7-27(23-29)37-43-33-11-1-2-12-34(33)44-37)25-15-19-31(20-16-25)49-32-21-17-26(18-22-32)40(48)42-30-10-6-8-28(24-30)38-45-35-13-3-4-14-36(35)46-38/h1-24H,(H,41,47)(H,42,48)(H,43,44)(H,45,46).
What are the key properties of N-[3-(1H-benzimidazol-2-yl)phenyl]-4-[4-[[3-(1H-benzimidazol-2-yl)phenyl]carbamoyl]phenoxy]benzamide?
N-[3-(1H-benzimidazol-2-yl)phenyl]-4-[4-[[3-(1H-benzimidazol-2-yl)phenyl]carbamoyl]phenoxy]benzamide has a molecular weight of 640.70 g/mol, XLogP of 9.07, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-benzimidazol-2-yl)phenyl]-4-[4-[[3-(1H-benzimidazol-2-yl)phenyl]carbamoyl]phenoxy]benzamide is sourced from PubChem (CID 5068845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).