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

C24H20Br2ClNO3 — CID 53267093

IUPAC(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(3-bromophenyl)prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)Nc2cccc(Br)c2)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C24H20Br2ClNO3/c1-2-30-22-13-16(10-11-23(29)28-19-8-5-7-18(25)14-19)12-20(26)24(22)31-15-17-6-3-4-9-21(17)27/h3-14H,2,15H2,1H3,(H,28,29)/b11-10+
InChIKeyQCIXHXMLOCQVFW-ZHACJKMWSA-N
MW565.69 g/mol
LogP7.49
Rot. Bonds8

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

(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(3-bromophenyl)prop-2-enamide (PubChem CID 53267093) has the molecular formula C24H20Br2ClNO3 and a molecular weight of 565.69 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(3-bromophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(3-bromophenyl)prop-2-enamide
PubChem CID53267093
Molecular FormulaC24H20Br2ClNO3
Molecular Weight565.69 g/mol
Exact Mass562.95
IUPAC Name(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(3-bromophenyl)prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)Nc2cccc(Br)c2)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C24H20Br2ClNO3/c1-2-30-22-13-16(10-11-23(29)28-19-8-5-7-18(25)14-19)12-20(26)24(22)31-15-17-6-3-4-9-21(17)27/h3-14H,2,15H2,1H3,(H,28,29)/b11-10+
InChIKeyQCIXHXMLOCQVFW-ZHACJKMWSA-N
XLogP7.49
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.69
LogP ≤ 57.49
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-(3-nitrophenyl)prop-2-enamide
CID 53267018
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)prop-2-enamide
CID 53267052
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
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-bromo-4-ethylphenyl)prop-2-enamide
CID 53267982
(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-(2,4-dimethoxyphenyl)prop-2-enamide
CID 53267069
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 53267049
(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-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]prop-2-enamide
CID 53267357
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 9341499

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(3-bromophenyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(3-bromophenyl)prop-2-enamide (CID 53267093) is (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(3-bromophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(3-bromophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(3-bromophenyl)prop-2-enamide is CCOc1cc(/C=C/C(=O)Nc2cccc(Br)c2)cc(Br)c1OCc1ccccc1Cl.
What is the InChIKey of (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(3-bromophenyl)prop-2-enamide?
The InChIKey is QCIXHXMLOCQVFW-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H20Br2ClNO3/c1-2-30-22-13-16(10-11-23(29)28-19-8-5-7-18(25)14-19)12-20(26)24(22)31-15-17-6-3-4-9-21(17)27/h3-14H,2,15H2,1H3,(H,28,29)/b11-10+.
What are the key properties of (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(3-bromophenyl)prop-2-enamide?
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(3-bromophenyl)prop-2-enamide has a molecular weight of 565.69 g/mol, XLogP of 7.49, 8 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-(3-bromophenyl)prop-2-enamide is sourced from PubChem (CID 53267093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).