3-bromo-4-propoxy-N-(2,4,5-trichlorophenyl)benzamide

C16H13BrCl3NO2 — CID 17342734

IUPAC3-bromo-4-propoxy-N-(2,4,5-trichlorophenyl)benzamide
SMILESCCCOc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1Br
InChIInChI=1S/C16H13BrCl3NO2/c1-2-5-23-15-4-3-9(6-10(15)17)16(22)21-14-8-12(19)11(18)7-13(14)20/h3-4,6-8H,2,5H2,1H3,(H,21,22)
InChIKeyCONIMTPBSWIRJP-UHFFFAOYSA-N
MW437.55 g/mol
LogP6.45
Rot. Bonds5

About 3-bromo-4-propoxy-N-(2,4,5-trichlorophenyl)benzamide

3-bromo-4-propoxy-N-(2,4,5-trichlorophenyl)benzamide (PubChem CID 17342734) has the molecular formula C16H13BrCl3NO2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 3-bromo-4-propoxy-N-(2,4,5-trichlorophenyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-propoxy-N-(2,4,5-trichlorophenyl)benzamide
PubChem CID17342734
Molecular FormulaC16H13BrCl3NO2
Molecular Weight437.55 g/mol
Exact Mass434.92
IUPAC Name3-bromo-4-propoxy-N-(2,4,5-trichlorophenyl)benzamide
SMILESCCCOc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1Br
InChIInChI=1S/C16H13BrCl3NO2/c1-2-5-23-15-4-3-9(6-10(15)17)16(22)21-14-8-12(19)11(18)7-13(14)20/h3-4,6-8H,2,5H2,1H3,(H,21,22)
InChIKeyCONIMTPBSWIRJP-UHFFFAOYSA-N
XLogP6.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.55
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-hexoxy-N-(2,4,5-trichlorophenyl)benzamide
CID 4959487
3-bromo-4-(2-methylpropoxy)-N-(2,4,5-trichlorophenyl)benzamide
CID 17351631
3-bromo-N-(3,4-dichlorophenyl)-4-propoxybenzamide
CID 17342688
3-bromo-4-prop-2-enoxy-N-(2,4,5-trichlorophenyl)benzamide
CID 17067211
3-bromo-N-(2,5-dimethylphenyl)-4-propoxybenzamide
CID 17342692
3-bromo-N-(2,4-dichlorophenyl)-4-hexoxybenzamide
CID 4959418
3-bromo-N-naphthalen-1-yl-4-propoxybenzamide
CID 17342647
3-bromo-N-(4-bromophenyl)-4-propoxybenzamide
CID 17342672
N-(4-acetylphenyl)-3-bromo-4-propoxybenzamide
CID 17342671
3-bromo-N-[2-(ethylcarbamoyl)phenyl]-4-propoxybenzamide
CID 17342812
3-bromo-N-[2-methyl-3-(propanoylamino)phenyl]-4-propoxybenzamide
CID 46760614
3-bromo-N-(4-fluorophenyl)-4-propoxybenzamide
CID 17342674

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-propoxy-N-(2,4,5-trichlorophenyl)benzamide?
The IUPAC name of 3-bromo-4-propoxy-N-(2,4,5-trichlorophenyl)benzamide (CID 17342734) is 3-bromo-4-propoxy-N-(2,4,5-trichlorophenyl)benzamide.
What is the SMILES notation for 3-bromo-4-propoxy-N-(2,4,5-trichlorophenyl)benzamide?
The canonical SMILES for 3-bromo-4-propoxy-N-(2,4,5-trichlorophenyl)benzamide is CCCOc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1Br.
What is the InChIKey of 3-bromo-4-propoxy-N-(2,4,5-trichlorophenyl)benzamide?
The InChIKey is CONIMTPBSWIRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrCl3NO2/c1-2-5-23-15-4-3-9(6-10(15)17)16(22)21-14-8-12(19)11(18)7-13(14)20/h3-4,6-8H,2,5H2,1H3,(H,21,22).
What are the key properties of 3-bromo-4-propoxy-N-(2,4,5-trichlorophenyl)benzamide?
3-bromo-4-propoxy-N-(2,4,5-trichlorophenyl)benzamide has a molecular weight of 437.55 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-propoxy-N-(2,4,5-trichlorophenyl)benzamide is sourced from PubChem (CID 17342734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).