[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate

C17H12BrFO3 — CID 7971851

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Br)cc1)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H12BrFO3/c18-14-6-1-12(2-7-14)3-10-17(21)22-11-16(20)13-4-8-15(19)9-5-13/h1-10H,11H2/b10-3+
InChIKeyOSLZEKFAGAGKAL-XCVCLJGOSA-N
MW363.18 g/mol
LogP4.03
Rot. Bonds5

About [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate

[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate (PubChem CID 7971851) has the molecular formula C17H12BrFO3 and a molecular weight of 363.18 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
PubChem CID7971851
Molecular FormulaC17H12BrFO3
Molecular Weight363.18 g/mol
Exact Mass362.00
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Br)cc1)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H12BrFO3/c18-14-6-1-12(2-7-14)3-10-17(21)22-11-16(20)13-4-8-15(19)9-5-13/h1-10H,11H2/b10-3+
InChIKeyOSLZEKFAGAGKAL-XCVCLJGOSA-N
XLogP4.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.18
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 4644821
[2-(4-fluorophenyl)-2-oxoethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 71954356
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7971731
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7486425
[2-(4-fluorophenyl)-2-oxoethyl] (Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2365432
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663735
[2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7971654
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726693
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2357355
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2444614
[2-(4-fluorophenyl)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 4878019
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7971986

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate (CID 7971851) is [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate is O=C(/C=C/c1ccc(Br)cc1)OCC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate?
The InChIKey is OSLZEKFAGAGKAL-XCVCLJGOSA-N. The full InChI is InChI=1S/C17H12BrFO3/c18-14-6-1-12(2-7-14)3-10-17(21)22-11-16(20)13-4-8-15(19)9-5-13/h1-10H,11H2/b10-3+.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate?
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate has a molecular weight of 363.18 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate is sourced from PubChem (CID 7971851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).