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

C17H15BrCl3NO2 — CID 17351631

IUPAC3-bromo-4-(2-methylpropoxy)-N-(2,4,5-trichlorophenyl)benzamide
SMILESCC(C)COc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1Br
InChIInChI=1S/C17H15BrCl3NO2/c1-9(2)8-24-16-4-3-10(5-11(16)18)17(23)22-15-7-13(20)12(19)6-14(15)21/h3-7,9H,8H2,1-2H3,(H,22,23)
InChIKeyCMZYUBIUYQSIMA-UHFFFAOYSA-N
MW451.58 g/mol
LogP6.70
Rot. Bonds5

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

3-bromo-4-(2-methylpropoxy)-N-(2,4,5-trichlorophenyl)benzamide (PubChem CID 17351631) has the molecular formula C17H15BrCl3NO2 and a molecular weight of 451.58 g/mol. Its IUPAC name is 3-bromo-4-(2-methylpropoxy)-N-(2,4,5-trichlorophenyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-(2-methylpropoxy)-N-(2,4,5-trichlorophenyl)benzamide
PubChem CID17351631
Molecular FormulaC17H15BrCl3NO2
Molecular Weight451.58 g/mol
Exact Mass448.94
IUPAC Name3-bromo-4-(2-methylpropoxy)-N-(2,4,5-trichlorophenyl)benzamide
SMILESCC(C)COc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1Br
InChIInChI=1S/C17H15BrCl3NO2/c1-9(2)8-24-16-4-3-10(5-11(16)18)17(23)22-15-7-13(20)12(19)6-14(15)21/h3-7,9H,8H2,1-2H3,(H,22,23)
InChIKeyCMZYUBIUYQSIMA-UHFFFAOYSA-N
XLogP6.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.58
LogP ≤ 56.70
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-N-(2,5-dichlorophenyl)-4-(2-methylpropoxy)benzamide
CID 17351668
3-bromo-4-propoxy-N-(2,4,5-trichlorophenyl)benzamide
CID 17342734
3-bromo-N-(3,5-dimethylphenyl)-4-(2-methylpropoxy)benzamide
CID 17351586
3-bromo-4-prop-2-enoxy-N-(2,4,5-trichlorophenyl)benzamide
CID 17067211
3-bromo-4-hexoxy-N-(2,4,5-trichlorophenyl)benzamide
CID 4959487
3-bromo-N-methyl-4-(2-methylpropoxy)benzamide
CID 17351710
3-bromo-N-ethyl-4-(2-methylpropoxy)benzamide
CID 17351708
3-bromo-N-[2-(2-methylpropoxy)phenyl]-4-prop-2-enoxybenzamide
CID 17074334
3-bromo-N-[4-(tert-butylcarbamoyl)phenyl]-4-(2-methylpropoxy)benzamide
CID 17199563
3-bromo-N'-[2-(4-chlorophenyl)acetyl]-4-(2-methylpropoxy)benzohydrazide
CID 17351923
3-bromo-4-(2-methylpropoxy)-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide
CID 17351678
N-(4-amino-2,5-dichlorophenyl)-3-bromo-4-methoxybenzamide
CID 50881968

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-methylpropoxy)-N-(2,4,5-trichlorophenyl)benzamide?
The IUPAC name of 3-bromo-4-(2-methylpropoxy)-N-(2,4,5-trichlorophenyl)benzamide (CID 17351631) is 3-bromo-4-(2-methylpropoxy)-N-(2,4,5-trichlorophenyl)benzamide.
What is the SMILES notation for 3-bromo-4-(2-methylpropoxy)-N-(2,4,5-trichlorophenyl)benzamide?
The canonical SMILES for 3-bromo-4-(2-methylpropoxy)-N-(2,4,5-trichlorophenyl)benzamide is CC(C)COc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1Br.
What is the InChIKey of 3-bromo-4-(2-methylpropoxy)-N-(2,4,5-trichlorophenyl)benzamide?
The InChIKey is CMZYUBIUYQSIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrCl3NO2/c1-9(2)8-24-16-4-3-10(5-11(16)18)17(23)22-15-7-13(20)12(19)6-14(15)21/h3-7,9H,8H2,1-2H3,(H,22,23).
What are the key properties of 3-bromo-4-(2-methylpropoxy)-N-(2,4,5-trichlorophenyl)benzamide?
3-bromo-4-(2-methylpropoxy)-N-(2,4,5-trichlorophenyl)benzamide has a molecular weight of 451.58 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-methylpropoxy)-N-(2,4,5-trichlorophenyl)benzamide is sourced from PubChem (CID 17351631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).