2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide

C21H18BrNO5 — CID 155519076

IUPAC2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide
SMILESO=C(COc1ccc(C(=O)/C=C/c2ccc(Br)cc2)cc1)N[C@H]1CCOC1=O
InChIInChI=1S/C21H18BrNO5/c22-16-6-1-14(2-7-16)3-10-19(24)15-4-8-17(9-5-15)28-13-20(25)23-18-11-12-27-21(18)26/h1-10,18H,11-13H2,(H,23,25)/b10-3+/t18-/m0/s1
InChIKeyBUIPKWZIDGBEEQ-IZHJOOQXSA-N
MW444.28 g/mol
LogP3.16
Rot. Bonds7

About 2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide

2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide (PubChem CID 155519076) has the molecular formula C21H18BrNO5 and a molecular weight of 444.28 g/mol. Its IUPAC name is 2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide
PubChem CID155519076
Molecular FormulaC21H18BrNO5
Molecular Weight444.28 g/mol
Exact Mass443.04
IUPAC Name2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide
SMILESO=C(COc1ccc(C(=O)/C=C/c2ccc(Br)cc2)cc1)N[C@H]1CCOC1=O
InChIInChI=1S/C21H18BrNO5/c22-16-6-1-14(2-7-16)3-10-19(24)15-4-8-17(9-5-15)28-13-20(25)23-18-11-12-27-21(18)26/h1-10,18H,11-13H2,(H,23,25)/b10-3+/t18-/m0/s1
InChIKeyBUIPKWZIDGBEEQ-IZHJOOQXSA-N
XLogP3.16
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.28
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]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-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide
CID 155554622
N-(1-benzylpiperidin-4-yl)-2-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]phenoxy]acetamide
CID 175366667
2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]acetamide
CID 52921216
N-(2-oxooxolan-3-yl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 2998651
3-(4-bromophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 2880500
(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5357659
2-(4-bromophenoxy)-N-piperidin-4-ylacetamide
CID 119386339
methyl 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 9067372
N-(1-benzylpiperidin-4-yl)-2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetamide
CID 175194789
[2-oxo-2-[(2-oxooxolan-3-yl)amino]ethyl] nitrate
CID 90133686
[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 139234416
1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one
CID 2751350

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide?
The IUPAC name of 2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide (CID 155519076) is 2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide.
What is the SMILES notation for 2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide?
The canonical SMILES for 2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide is O=C(COc1ccc(C(=O)/C=C/c2ccc(Br)cc2)cc1)N[C@H]1CCOC1=O.
What is the InChIKey of 2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide?
The InChIKey is BUIPKWZIDGBEEQ-IZHJOOQXSA-N. The full InChI is InChI=1S/C21H18BrNO5/c22-16-6-1-14(2-7-16)3-10-19(24)15-4-8-17(9-5-15)28-13-20(25)23-18-11-12-27-21(18)26/h1-10,18H,11-13H2,(H,23,25)/b10-3+/t18-/m0/s1.
What are the key properties of 2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide?
2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide has a molecular weight of 444.28 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]-N-[(3S)-2-oxooxolan-3-yl]acetamide is sourced from PubChem (CID 155519076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).