3-bromo-N-(4-iodophenyl)-4-prop-2-enoxybenzamide

C16H13BrINO2 — CID 17067187

IUPAC3-bromo-N-(4-iodophenyl)-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)Nc2ccc(I)cc2)cc1Br
InChIInChI=1S/C16H13BrINO2/c1-2-9-21-15-8-3-11(10-14(15)17)16(20)19-13-6-4-12(18)5-7-13/h2-8,10H,1,9H2,(H,19,20)
InChIKeyKQLVXHQAKYSCPI-UHFFFAOYSA-N
MW458.09 g/mol
LogP4.87
Rot. Bonds5

About 3-bromo-N-(4-iodophenyl)-4-prop-2-enoxybenzamide

3-bromo-N-(4-iodophenyl)-4-prop-2-enoxybenzamide (PubChem CID 17067187) has the molecular formula C16H13BrINO2 and a molecular weight of 458.09 g/mol. Its IUPAC name is 3-bromo-N-(4-iodophenyl)-4-prop-2-enoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-(4-iodophenyl)-4-prop-2-enoxybenzamide
PubChem CID17067187
Molecular FormulaC16H13BrINO2
Molecular Weight458.09 g/mol
Exact Mass456.92
IUPAC Name3-bromo-N-(4-iodophenyl)-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)Nc2ccc(I)cc2)cc1Br
InChIInChI=1S/C16H13BrINO2/c1-2-9-21-15-8-3-11(10-14(15)17)16(20)19-13-6-4-12(18)5-7-13/h2-8,10H,1,9H2,(H,19,20)
InChIKeyKQLVXHQAKYSCPI-UHFFFAOYSA-N
XLogP4.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.09
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[4-(2-methylpropoxy)phenyl]-4-prop-2-enoxybenzamide
CID 17067240
3-bromo-N-(3-chloro-4-methylphenyl)-4-prop-2-enoxybenzamide
CID 17067213
3-bromo-4-prop-2-enoxy-N-(2,4,5-trichlorophenyl)benzamide
CID 17067211
3-bromo-N-[4-(3-methylbutoxy)phenyl]-4-prop-2-enoxybenzamide
CID 17067243
N-(4-iodophenyl)-4-prop-2-enoxybenzamide
CID 4945151
3-bromo-N-naphthalen-1-yl-4-prop-2-enoxybenzamide
CID 17067171
3-bromo-N-[2-(2-methylpropoxy)phenyl]-4-prop-2-enoxybenzamide
CID 17074334
3-methoxy-N-(4-methylphenyl)-4-prop-2-enoxybenzamide
CID 27284512
3-iodo-4-methoxy-N-(4-prop-2-enoxyphenyl)benzamide
CID 4952478
N-(3-iodophenyl)-3-methoxy-4-prop-2-enoxybenzamide
CID 27284595
3-bromo-4-(3-methylbutoxy)-N-(2-prop-2-enoxyphenyl)benzamide
CID 17098035
N-(4-benzamidophenyl)-3-bromo-4-ethoxybenzamide
CID 1095399

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-iodophenyl)-4-prop-2-enoxybenzamide?
The IUPAC name of 3-bromo-N-(4-iodophenyl)-4-prop-2-enoxybenzamide (CID 17067187) is 3-bromo-N-(4-iodophenyl)-4-prop-2-enoxybenzamide.
What is the SMILES notation for 3-bromo-N-(4-iodophenyl)-4-prop-2-enoxybenzamide?
The canonical SMILES for 3-bromo-N-(4-iodophenyl)-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)Nc2ccc(I)cc2)cc1Br.
What is the InChIKey of 3-bromo-N-(4-iodophenyl)-4-prop-2-enoxybenzamide?
The InChIKey is KQLVXHQAKYSCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrINO2/c1-2-9-21-15-8-3-11(10-14(15)17)16(20)19-13-6-4-12(18)5-7-13/h2-8,10H,1,9H2,(H,19,20).
What are the key properties of 3-bromo-N-(4-iodophenyl)-4-prop-2-enoxybenzamide?
3-bromo-N-(4-iodophenyl)-4-prop-2-enoxybenzamide has a molecular weight of 458.09 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-iodophenyl)-4-prop-2-enoxybenzamide is sourced from PubChem (CID 17067187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).