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

C17H13BrClNO3 — CID 52920562

IUPAC2-[4-bromo-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenoxy]acetamide
SMILESNC(=O)COc1ccc(Br)cc1C(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C17H13BrClNO3/c18-12-6-8-16(23-10-17(20)22)13(9-12)15(21)7-5-11-3-1-2-4-14(11)19/h1-9H,10H2,(H2,20,22)/b7-5+
InChIKeyZZGMLZXVGDUGIN-FNORWQNLSA-N
MW394.65 g/mol
LogP3.86
Rot. Bonds6

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

2-[4-bromo-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenoxy]acetamide (PubChem CID 52920562) has the molecular formula C17H13BrClNO3 and a molecular weight of 394.65 g/mol. Its IUPAC name is 2-[4-bromo-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-bromo-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenoxy]acetamide
PubChem CID52920562
Molecular FormulaC17H13BrClNO3
Molecular Weight394.65 g/mol
Exact Mass392.98
IUPAC Name2-[4-bromo-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenoxy]acetamide
SMILESNC(=O)COc1ccc(Br)cc1C(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C17H13BrClNO3/c18-12-6-8-16(23-10-17(20)22)13(9-12)15(21)7-5-11-3-1-2-4-14(11)19/h1-9H,10H2,(H2,20,22)/b7-5+
InChIKeyZZGMLZXVGDUGIN-FNORWQNLSA-N
XLogP3.86
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.65
LogP ≤ 53.86
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenoxy]acetamide?
The IUPAC name of 2-[4-bromo-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenoxy]acetamide (CID 52920562) is 2-[4-bromo-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-bromo-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenoxy]acetamide?
The canonical SMILES for 2-[4-bromo-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenoxy]acetamide is NC(=O)COc1ccc(Br)cc1C(=O)/C=C/c1ccccc1Cl.
What is the InChIKey of 2-[4-bromo-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenoxy]acetamide?
The InChIKey is ZZGMLZXVGDUGIN-FNORWQNLSA-N. The full InChI is InChI=1S/C17H13BrClNO3/c18-12-6-8-16(23-10-17(20)22)13(9-12)15(21)7-5-11-3-1-2-4-14(11)19/h1-9H,10H2,(H2,20,22)/b7-5+.
What are the key properties of 2-[4-bromo-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenoxy]acetamide?
2-[4-bromo-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenoxy]acetamide has a molecular weight of 394.65 g/mol, XLogP of 3.86, 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-chlorophenyl)prop-2-enoyl]phenoxy]acetamide is sourced from PubChem (CID 52920562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).