(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-iodophenyl)prop-2-enamide

C16H13BrINO2 — CID 17111218

IUPAC(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C16H13BrINO2/c1-21-15-8-3-12(17)10-11(15)2-9-16(20)19-14-6-4-13(18)5-7-14/h2-10H,1H3,(H,19,20)/b9-2+
InChIKeyIAPHJPLXRPZFNA-XNWCZRBMSA-N
MW458.09 g/mol
LogP4.71
Rot. Bonds4

About (E)-3-(5-bromo-2-methoxyphenyl)-N-(4-iodophenyl)prop-2-enamide

(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-iodophenyl)prop-2-enamide (PubChem CID 17111218) has the molecular formula C16H13BrINO2 and a molecular weight of 458.09 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-N-(4-iodophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
PubChem CID17111218
Molecular FormulaC16H13BrINO2
Molecular Weight458.09 g/mol
Exact Mass456.92
IUPAC Name(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C16H13BrINO2/c1-21-15-8-3-12(17)10-11(15)2-9-16(20)19-14-6-4-13(18)5-7-14/h2-10H,1H3,(H,19,20)/b9-2+
InChIKeyIAPHJPLXRPZFNA-XNWCZRBMSA-N
XLogP4.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.09
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 19206457
3-(5-bromo-2-methoxyphenyl)-N-phenylprop-2-enamide
CID 4989613
(E)-3-(5-bromo-2-methoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 41177590
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide
CID 1116370
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 1371675
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(4-chlorophenoxy)phenyl]prop-2-enamide
CID 17111288
(E)-N-(4-iodophenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 1308180
S-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56576947
3-(5-bromo-2-methoxyphenyl)-N-(6-methoxy-3-pyridinyl)prop-2-enamide
CID 74713789
N-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-methoxyphenyl]-2-methylpropanamide
CID 3332193
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(1H-pyrazol-5-yl)phenyl]prop-2-enamide
CID 55583761
N-(4-iodophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 3285237

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-(4-iodophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-(4-iodophenyl)prop-2-enamide (CID 17111218) is (E)-3-(5-bromo-2-methoxyphenyl)-N-(4-iodophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-methoxyphenyl)-N-(4-iodophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-N-(4-iodophenyl)prop-2-enamide is COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(I)cc1.
What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-N-(4-iodophenyl)prop-2-enamide?
The InChIKey is IAPHJPLXRPZFNA-XNWCZRBMSA-N. The full InChI is InChI=1S/C16H13BrINO2/c1-21-15-8-3-12(17)10-11(15)2-9-16(20)19-14-6-4-13(18)5-7-14/h2-10H,1H3,(H,19,20)/b9-2+.
What are the key properties of (E)-3-(5-bromo-2-methoxyphenyl)-N-(4-iodophenyl)prop-2-enamide?
(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-iodophenyl)prop-2-enamide has a molecular weight of 458.09 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-methoxyphenyl)-N-(4-iodophenyl)prop-2-enamide is sourced from PubChem (CID 17111218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).