3-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide

C19H14BrIN2O2 — CID 5122125

IUPAC3-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide
SMILESC=CCOc1ccc(Br)cc1C=C(C#N)C(=O)Nc1ccccc1I
InChIInChI=1S/C19H14BrIN2O2/c1-2-9-25-18-8-7-15(20)11-13(18)10-14(12-22)19(24)23-17-6-4-3-5-16(17)21/h2-8,10-11H,1,9H2,(H,23,24)
InChIKeyDMIVEIAPOCRLAA-UHFFFAOYSA-N
MW509.14 g/mol
LogP5.16
Rot. Bonds6

About 3-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide

3-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide (PubChem CID 5122125) has the molecular formula C19H14BrIN2O2 and a molecular weight of 509.14 g/mol. Its IUPAC name is 3-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide
PubChem CID5122125
Molecular FormulaC19H14BrIN2O2
Molecular Weight509.14 g/mol
Exact Mass507.93
IUPAC Name3-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide
SMILESC=CCOc1ccc(Br)cc1C=C(C#N)C(=O)Nc1ccccc1I
InChIInChI=1S/C19H14BrIN2O2/c1-2-9-25-18-8-7-15(20)11-13(18)10-14(12-22)19(24)23-17-6-4-3-5-16(17)21/h2-8,10-11H,1,9H2,(H,23,24)
InChIKeyDMIVEIAPOCRLAA-UHFFFAOYSA-N
XLogP5.16
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.14
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide
CID 2372130
(Z)-3-(5-bromo-2-ethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide
CID 2372084
(E)-3-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 2350414
3-(5-bromo-2-prop-2-enoxyphenyl)-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 3619415
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 124541092
(Z)-3-[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124602637
(Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 124660759
(E)-2-cyano-3-(2-prop-2-enoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 27103075
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 124541091
(E)-3-[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 6105972
(E)-3-[5-bromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126261845
(Z)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124534776

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide?
The IUPAC name of 3-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide (CID 5122125) is 3-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide.
What is the SMILES notation for 3-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide?
The canonical SMILES for 3-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide is C=CCOc1ccc(Br)cc1C=C(C#N)C(=O)Nc1ccccc1I.
What is the InChIKey of 3-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide?
The InChIKey is DMIVEIAPOCRLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrIN2O2/c1-2-9-25-18-8-7-15(20)11-13(18)10-14(12-22)19(24)23-17-6-4-3-5-16(17)21/h2-8,10-11H,1,9H2,(H,23,24).
What are the key properties of 3-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide?
3-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide has a molecular weight of 509.14 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide is sourced from PubChem (CID 5122125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).