3,4,5-trichloro-N-[2-chloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-2-hydroxybenzamide

C21H11Cl5N2O2 — CID 21483124

IUPAC3,4,5-trichloro-N-[2-chloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-2-hydroxybenzamide
SMILESN#CC(c1ccc(Cl)cc1)c1ccc(NC(=O)c2cc(Cl)c(Cl)c(Cl)c2O)c(Cl)c1
InChIInChI=1S/C21H11Cl5N2O2/c22-12-4-1-10(2-5-12)14(9-27)11-3-6-17(15(23)7-11)28-21(30)13-8-16(24)18(25)19(26)20(13)29/h1-8,14,29H,(H,28,30)
InChIKeyNOHPUXNOPNEDOI-UHFFFAOYSA-N
MW500.60 g/mol
LogP7.57
Rot. Bonds4

About 3,4,5-trichloro-N-[2-chloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-2-hydroxybenzamide

3,4,5-trichloro-N-[2-chloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-2-hydroxybenzamide (PubChem CID 21483124) has the molecular formula C21H11Cl5N2O2 and a molecular weight of 500.60 g/mol. Its IUPAC name is 3,4,5-trichloro-N-[2-chloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-2-hydroxybenzamide.

Molecular Properties

Compound Name3,4,5-trichloro-N-[2-chloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-2-hydroxybenzamide
PubChem CID21483124
Molecular FormulaC21H11Cl5N2O2
Molecular Weight500.60 g/mol
Exact Mass497.93
IUPAC Name3,4,5-trichloro-N-[2-chloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-2-hydroxybenzamide
SMILESN#CC(c1ccc(Cl)cc1)c1ccc(NC(=O)c2cc(Cl)c(Cl)c(Cl)c2O)c(Cl)c1
InChIInChI=1S/C21H11Cl5N2O2/c22-12-4-1-10(2-5-12)14(9-27)11-3-6-17(15(23)7-11)28-21(30)13-8-16(24)18(25)19(26)20(13)29/h1-8,14,29H,(H,28,30)
InChIKeyNOHPUXNOPNEDOI-UHFFFAOYSA-N
XLogP7.57
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trichloro-N-[2-chloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-2-hydroxybenzamide?
The IUPAC name of 3,4,5-trichloro-N-[2-chloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-2-hydroxybenzamide (CID 21483124) is 3,4,5-trichloro-N-[2-chloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-2-hydroxybenzamide.
What is the SMILES notation for 3,4,5-trichloro-N-[2-chloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-2-hydroxybenzamide?
The canonical SMILES for 3,4,5-trichloro-N-[2-chloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-2-hydroxybenzamide is N#CC(c1ccc(Cl)cc1)c1ccc(NC(=O)c2cc(Cl)c(Cl)c(Cl)c2O)c(Cl)c1.
What is the InChIKey of 3,4,5-trichloro-N-[2-chloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-2-hydroxybenzamide?
The InChIKey is NOHPUXNOPNEDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11Cl5N2O2/c22-12-4-1-10(2-5-12)14(9-27)11-3-6-17(15(23)7-11)28-21(30)13-8-16(24)18(25)19(26)20(13)29/h1-8,14,29H,(H,28,30).
What are the key properties of 3,4,5-trichloro-N-[2-chloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-2-hydroxybenzamide?
3,4,5-trichloro-N-[2-chloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-2-hydroxybenzamide has a molecular weight of 500.60 g/mol, XLogP of 7.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trichloro-N-[2-chloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-2-hydroxybenzamide is sourced from PubChem (CID 21483124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).