2-[4-bromo-2-[(E)-3-(2-chloro-3-methylphenyl)prop-2-enoyl]phenoxy]acetamide

C18H15BrClNO3 — CID 89402271

IUPAC2-[4-bromo-2-[(E)-3-(2-chloro-3-methylphenyl)prop-2-enoyl]phenoxy]acetamide
SMILESCc1cccc(/C=C/C(=O)c2cc(Br)ccc2OCC(N)=O)c1Cl
InChIInChI=1S/C18H15BrClNO3/c1-11-3-2-4-12(18(11)20)5-7-15(22)14-9-13(19)6-8-16(14)24-10-17(21)23/h2-9H,10H2,1H3,(H2,21,23)/b7-5+
InChIKeyGPTRQKAORSSDPA-FNORWQNLSA-N
MW408.68 g/mol
LogP4.17
Rot. Bonds6

About 2-[4-bromo-2-[(E)-3-(2-chloro-3-methylphenyl)prop-2-enoyl]phenoxy]acetamide

2-[4-bromo-2-[(E)-3-(2-chloro-3-methylphenyl)prop-2-enoyl]phenoxy]acetamide (PubChem CID 89402271) has the molecular formula C18H15BrClNO3 and a molecular weight of 408.68 g/mol. Its IUPAC name is 2-[4-bromo-2-[(E)-3-(2-chloro-3-methylphenyl)prop-2-enoyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-bromo-2-[(E)-3-(2-chloro-3-methylphenyl)prop-2-enoyl]phenoxy]acetamide
PubChem CID89402271
Molecular FormulaC18H15BrClNO3
Molecular Weight408.68 g/mol
Exact Mass406.99
IUPAC Name2-[4-bromo-2-[(E)-3-(2-chloro-3-methylphenyl)prop-2-enoyl]phenoxy]acetamide
SMILESCc1cccc(/C=C/C(=O)c2cc(Br)ccc2OCC(N)=O)c1Cl
InChIInChI=1S/C18H15BrClNO3/c1-11-3-2-4-12(18(11)20)5-7-15(22)14-9-13(19)6-8-16(14)24-10-17(21)23/h2-9H,10H2,1H3,(H2,21,23)/b7-5+
InChIKeyGPTRQKAORSSDPA-FNORWQNLSA-N
XLogP4.17
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.68
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-bromo-2-[(E)-3-(2-chloro-3-methylphenyl)prop-2-enoyl]phenoxy]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-bromo-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenoxy]acetamide
CID 52920562
2-(4-bromo-2-methylphenoxy)acetamide
CID 803456
4-bromo-2-[3-(2,3-dichlorophenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one
CID 71966552
(E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(2-methylphenyl)prop-2-en-1-one
CID 10136775
(2,3-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 2235068
(2,6-dimethylphenyl) (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate
CID 19185323
(E)-1-(5-bromo-2-fluorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 75362881
2-(4-bromo-2-chlorophenoxy)-N-(2,6-dimethylphenyl)acetamide
CID 2230439
2-[4-[(E)-3-(2,5-dimethylphenyl)prop-2-enoyl]-3-methoxyphenoxy]acetamide
CID 52921022
2-(4-bromo-2-methylphenoxy)-1-(3-bromophenyl)ethanone
CID 55221609
(E)-3-(2-chlorophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 39387847
5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid
CID 8707260

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(E)-3-(2-chloro-3-methylphenyl)prop-2-enoyl]phenoxy]acetamide?
The IUPAC name of 2-[4-bromo-2-[(E)-3-(2-chloro-3-methylphenyl)prop-2-enoyl]phenoxy]acetamide (CID 89402271) is 2-[4-bromo-2-[(E)-3-(2-chloro-3-methylphenyl)prop-2-enoyl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-bromo-2-[(E)-3-(2-chloro-3-methylphenyl)prop-2-enoyl]phenoxy]acetamide?
The canonical SMILES for 2-[4-bromo-2-[(E)-3-(2-chloro-3-methylphenyl)prop-2-enoyl]phenoxy]acetamide is Cc1cccc(/C=C/C(=O)c2cc(Br)ccc2OCC(N)=O)c1Cl.
What is the InChIKey of 2-[4-bromo-2-[(E)-3-(2-chloro-3-methylphenyl)prop-2-enoyl]phenoxy]acetamide?
The InChIKey is GPTRQKAORSSDPA-FNORWQNLSA-N. The full InChI is InChI=1S/C18H15BrClNO3/c1-11-3-2-4-12(18(11)20)5-7-15(22)14-9-13(19)6-8-16(14)24-10-17(21)23/h2-9H,10H2,1H3,(H2,21,23)/b7-5+.
What are the key properties of 2-[4-bromo-2-[(E)-3-(2-chloro-3-methylphenyl)prop-2-enoyl]phenoxy]acetamide?
2-[4-bromo-2-[(E)-3-(2-chloro-3-methylphenyl)prop-2-enoyl]phenoxy]acetamide has a molecular weight of 408.68 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(E)-3-(2-chloro-3-methylphenyl)prop-2-enoyl]phenoxy]acetamide is sourced from PubChem (CID 89402271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).