3-bromo-N-(3-chloro-4-methylphenyl)-4-prop-2-enoxybenzamide

C17H15BrClNO2 — CID 17067213

IUPAC3-bromo-N-(3-chloro-4-methylphenyl)-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)Nc2ccc(C)c(Cl)c2)cc1Br
InChIInChI=1S/C17H15BrClNO2/c1-3-8-22-16-7-5-12(9-14(16)18)17(21)20-13-6-4-11(2)15(19)10-13/h3-7,9-10H,1,8H2,2H3,(H,20,21)
InChIKeyIFWGOKDAINVZPB-UHFFFAOYSA-N
MW380.67 g/mol
LogP5.23
Rot. Bonds5

About 3-bromo-N-(3-chloro-4-methylphenyl)-4-prop-2-enoxybenzamide

3-bromo-N-(3-chloro-4-methylphenyl)-4-prop-2-enoxybenzamide (PubChem CID 17067213) has the molecular formula C17H15BrClNO2 and a molecular weight of 380.67 g/mol. Its IUPAC name is 3-bromo-N-(3-chloro-4-methylphenyl)-4-prop-2-enoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-(3-chloro-4-methylphenyl)-4-prop-2-enoxybenzamide
PubChem CID17067213
Molecular FormulaC17H15BrClNO2
Molecular Weight380.67 g/mol
Exact Mass379.00
IUPAC Name3-bromo-N-(3-chloro-4-methylphenyl)-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)Nc2ccc(C)c(Cl)c2)cc1Br
InChIInChI=1S/C17H15BrClNO2/c1-3-8-22-16-7-5-12(9-14(16)18)17(21)20-13-6-4-11(2)15(19)10-13/h3-7,9-10H,1,8H2,2H3,(H,20,21)
InChIKeyIFWGOKDAINVZPB-UHFFFAOYSA-N
XLogP5.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.67
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(3-chloro-4-methylphenyl)-4-methylbenzamide
CID 952306
3-bromo-N-(4-iodophenyl)-4-prop-2-enoxybenzamide
CID 17067187
3-bromo-4-prop-2-enoxy-N-(2,4,5-trichlorophenyl)benzamide
CID 17067211
3-bromo-N-[4-(2-methylpropoxy)phenyl]-4-prop-2-enoxybenzamide
CID 17067240
4-bromo-3-chloro-N-(3-chloro-4-methylphenyl)benzamide
CID 81307032
3-bromo-N-[4-(3-methylbutoxy)phenyl]-4-prop-2-enoxybenzamide
CID 17067243
4-bromo-N-(3-chloro-4-methylphenyl)-3-hydroxybenzamide
CID 103830447
3-bromo-N-(3,4-dichlorophenyl)-4-propoxybenzamide
CID 17342688
N-(3-chloro-4-methylphenyl)-4-ethoxy-3-methoxybenzamide
CID 3894156
N-(4-bromo-3-methylphenyl)-3-chloro-4-methylbenzamide
CID 2296154
N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126316222
N-(3,4-dimethylphenyl)-4-prop-2-enoxybenzamide
CID 4778952

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-chloro-4-methylphenyl)-4-prop-2-enoxybenzamide?
The IUPAC name of 3-bromo-N-(3-chloro-4-methylphenyl)-4-prop-2-enoxybenzamide (CID 17067213) is 3-bromo-N-(3-chloro-4-methylphenyl)-4-prop-2-enoxybenzamide.
What is the SMILES notation for 3-bromo-N-(3-chloro-4-methylphenyl)-4-prop-2-enoxybenzamide?
The canonical SMILES for 3-bromo-N-(3-chloro-4-methylphenyl)-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)Nc2ccc(C)c(Cl)c2)cc1Br.
What is the InChIKey of 3-bromo-N-(3-chloro-4-methylphenyl)-4-prop-2-enoxybenzamide?
The InChIKey is IFWGOKDAINVZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClNO2/c1-3-8-22-16-7-5-12(9-14(16)18)17(21)20-13-6-4-11(2)15(19)10-13/h3-7,9-10H,1,8H2,2H3,(H,20,21).
What are the key properties of 3-bromo-N-(3-chloro-4-methylphenyl)-4-prop-2-enoxybenzamide?
3-bromo-N-(3-chloro-4-methylphenyl)-4-prop-2-enoxybenzamide has a molecular weight of 380.67 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-chloro-4-methylphenyl)-4-prop-2-enoxybenzamide is sourced from PubChem (CID 17067213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).