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

C17H13BrFNO3 — CID 52921538

IUPAC2-[4-bromo-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]acetamide
SMILESNC(=O)COc1ccc(Br)cc1C(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C17H13BrFNO3/c18-12-5-7-16(23-10-17(20)22)14(9-12)15(21)6-4-11-2-1-3-13(19)8-11/h1-9H,10H2,(H2,20,22)/b6-4+
InChIKeyMICCMAIETYSZLM-GQCTYLIASA-N
MW378.20 g/mol
LogP3.35
Rot. Bonds6

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

2-[4-bromo-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]acetamide (PubChem CID 52921538) has the molecular formula C17H13BrFNO3 and a molecular weight of 378.20 g/mol. Its IUPAC name is 2-[4-bromo-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-bromo-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]acetamide
PubChem CID52921538
Molecular FormulaC17H13BrFNO3
Molecular Weight378.20 g/mol
Exact Mass377.01
IUPAC Name2-[4-bromo-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]acetamide
SMILESNC(=O)COc1ccc(Br)cc1C(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C17H13BrFNO3/c18-12-5-7-16(23-10-17(20)22)14(9-12)15(21)6-4-11-2-1-3-13(19)8-11/h1-9H,10H2,(H2,20,22)/b6-4+
InChIKeyMICCMAIETYSZLM-GQCTYLIASA-N
XLogP3.35
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.20
LogP ≤ 53.35
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-(3-fluorophenyl)prop-2-enoyl]phenoxy]acetamide?
The IUPAC name of 2-[4-bromo-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]acetamide (CID 52921538) is 2-[4-bromo-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-bromo-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]acetamide?
The canonical SMILES for 2-[4-bromo-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]acetamide is NC(=O)COc1ccc(Br)cc1C(=O)/C=C/c1cccc(F)c1.
What is the InChIKey of 2-[4-bromo-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]acetamide?
The InChIKey is MICCMAIETYSZLM-GQCTYLIASA-N. The full InChI is InChI=1S/C17H13BrFNO3/c18-12-5-7-16(23-10-17(20)22)14(9-12)15(21)6-4-11-2-1-3-13(19)8-11/h1-9H,10H2,(H2,20,22)/b6-4+.
What are the key properties of 2-[4-bromo-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]acetamide?
2-[4-bromo-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]phenoxy]acetamide has a molecular weight of 378.20 g/mol, XLogP of 3.35, 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-(3-fluorophenyl)prop-2-enoyl]phenoxy]acetamide is sourced from PubChem (CID 52921538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).