N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3,4,5-triethoxybenzamide

C26H26ClN3O4 — CID 1367095

IUPACN-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)Nc2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)cc(OCC)c1OCC
InChIInChI=1S/C26H26ClN3O4/c1-4-32-22-13-16(14-23(33-5-2)24(22)34-6-3)26(31)28-17-11-12-19(27)18(15-17)25-29-20-9-7-8-10-21(20)30-25/h7-15H,4-6H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyVQOJFGFKIVFMDH-UHFFFAOYSA-N
MW479.96 g/mol
LogP6.33
Rot. Bonds9

About N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3,4,5-triethoxybenzamide

N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3,4,5-triethoxybenzamide (PubChem CID 1367095) has the molecular formula C26H26ClN3O4 and a molecular weight of 479.96 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3,4,5-triethoxybenzamide
PubChem CID1367095
Molecular FormulaC26H26ClN3O4
Molecular Weight479.96 g/mol
Exact Mass479.16
IUPAC NameN-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)Nc2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)cc(OCC)c1OCC
InChIInChI=1S/C26H26ClN3O4/c1-4-32-22-13-16(14-23(33-5-2)24(22)34-6-3)26(31)28-17-11-12-19(27)18(15-17)25-29-20-9-7-8-10-21(20)30-25/h7-15H,4-6H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyVQOJFGFKIVFMDH-UHFFFAOYSA-N
XLogP6.33
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.96
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3,4,5-triethoxybenzamide?
The IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3,4,5-triethoxybenzamide (CID 1367095) is N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3,4,5-triethoxybenzamide?
The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)Nc2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)cc(OCC)c1OCC.
What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3,4,5-triethoxybenzamide?
The InChIKey is VQOJFGFKIVFMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O4/c1-4-32-22-13-16(14-23(33-5-2)24(22)34-6-3)26(31)28-17-11-12-19(27)18(15-17)25-29-20-9-7-8-10-21(20)30-25/h7-15H,4-6H2,1-3H3,(H,28,31)(H,29,30).
What are the key properties of N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3,4,5-triethoxybenzamide?
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3,4,5-triethoxybenzamide has a molecular weight of 479.96 g/mol, XLogP of 6.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 1367095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).