(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)prop-2-enamide

C25H23BrClNO4 — CID 53267052

IUPAC(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)Nc2ccccc2OC)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C25H23BrClNO4/c1-3-31-23-15-17(12-13-24(29)28-21-10-6-7-11-22(21)30-2)14-19(26)25(23)32-16-18-8-4-5-9-20(18)27/h4-15H,3,16H2,1-2H3,(H,28,29)/b13-12+
InChIKeyIOODUVKPCQSWQN-OUKQBFOZSA-N
MW516.82 g/mol
LogP6.74
Rot. Bonds9

About (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)prop-2-enamide

(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)prop-2-enamide (PubChem CID 53267052) has the molecular formula C25H23BrClNO4 and a molecular weight of 516.82 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)prop-2-enamide
PubChem CID53267052
Molecular FormulaC25H23BrClNO4
Molecular Weight516.82 g/mol
Exact Mass515.05
IUPAC Name(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)Nc2ccccc2OC)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C25H23BrClNO4/c1-3-31-23-15-17(12-13-24(29)28-21-10-6-7-11-22(21)30-2)14-19(26)25(23)32-16-18-8-4-5-9-20(18)27/h4-15H,3,16H2,1-2H3,(H,28,29)/b13-12+
InChIKeyIOODUVKPCQSWQN-OUKQBFOZSA-N
XLogP6.74
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.82
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 53267069
methyl (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoate
CID 102535059
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-nitrophenyl)prop-2-enamide
CID 53267132
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-bromo-4-ethylphenyl)prop-2-enamide
CID 53267982
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(3-bromophenyl)prop-2-enamide
CID 53267093
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 53267049
3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 3525198
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 53267018
propyl 4-[[(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoyl]amino]benzoate
CID 53267023
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 53267438
(2S)-2-[[(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 124523484
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 26208549

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)prop-2-enamide (CID 53267052) is (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)prop-2-enamide is CCOc1cc(/C=C/C(=O)Nc2ccccc2OC)cc(Br)c1OCc1ccccc1Cl.
What is the InChIKey of (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is IOODUVKPCQSWQN-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H23BrClNO4/c1-3-31-23-15-17(12-13-24(29)28-21-10-6-7-11-22(21)30-2)14-19(26)25(23)32-16-18-8-4-5-9-20(18)27/h4-15H,3,16H2,1-2H3,(H,28,29)/b13-12+.
What are the key properties of (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)prop-2-enamide?
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 516.82 g/mol, XLogP of 6.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 53267052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).