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

C26H24Br2ClNO3 — CID 53267982

IUPAC(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-bromo-4-ethylphenyl)prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)Nc2ccc(CC)cc2Br)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C26H24Br2ClNO3/c1-3-17-9-11-23(20(27)13-17)30-25(31)12-10-18-14-21(28)26(24(15-18)32-4-2)33-16-19-7-5-6-8-22(19)29/h5-15H,3-4,16H2,1-2H3,(H,30,31)/b12-10+
InChIKeyVRPWOENABCIGJV-ZRDIBKRKSA-N
MW593.74 g/mol
LogP8.06
Rot. Bonds9

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

(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-bromo-4-ethylphenyl)prop-2-enamide (PubChem CID 53267982) has the molecular formula C26H24Br2ClNO3 and a molecular weight of 593.74 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-bromo-4-ethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-bromo-4-ethylphenyl)prop-2-enamide
PubChem CID53267982
Molecular FormulaC26H24Br2ClNO3
Molecular Weight593.74 g/mol
Exact Mass590.98
IUPAC Name(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-bromo-4-ethylphenyl)prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)Nc2ccc(CC)cc2Br)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C26H24Br2ClNO3/c1-3-17-9-11-23(20(27)13-17)30-25(31)12-10-18-14-21(28)26(24(15-18)32-4-2)33-16-19-7-5-6-8-22(19)29/h5-15H,3-4,16H2,1-2H3,(H,30,31)/b12-10+
InChIKeyVRPWOENABCIGJV-ZRDIBKRKSA-N
XLogP8.06
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.74
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methoxyphenyl)prop-2-enamide
CID 53267052
(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-(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
propyl 4-[[(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoyl]amino]benzoate
CID 53267023
(2S)-2-[[(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 124523484
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 53267438
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 53267018
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]prop-2-enamide
CID 53267357
(E)-N-(2-bromo-4-ethylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 53268229

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-bromo-4-ethylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-bromo-4-ethylphenyl)prop-2-enamide (CID 53267982) is (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-bromo-4-ethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-bromo-4-ethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-bromo-4-ethylphenyl)prop-2-enamide is CCOc1cc(/C=C/C(=O)Nc2ccc(CC)cc2Br)cc(Br)c1OCc1ccccc1Cl.
What is the InChIKey of (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-bromo-4-ethylphenyl)prop-2-enamide?
The InChIKey is VRPWOENABCIGJV-ZRDIBKRKSA-N. The full InChI is InChI=1S/C26H24Br2ClNO3/c1-3-17-9-11-23(20(27)13-17)30-25(31)12-10-18-14-21(28)26(24(15-18)32-4-2)33-16-19-7-5-6-8-22(19)29/h5-15H,3-4,16H2,1-2H3,(H,30,31)/b12-10+.
What are the key properties of (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-bromo-4-ethylphenyl)prop-2-enamide?
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-bromo-4-ethylphenyl)prop-2-enamide has a molecular weight of 593.74 g/mol, XLogP of 8.06, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-bromo-4-ethylphenyl)prop-2-enamide is sourced from PubChem (CID 53267982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).